(5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-17,19,21,23-tetraen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetaldehyde

C187H201Br5F3N31O27 — CID 158692604

IUPAC(5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-17,19,21,23-tetraen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetaldehyde
SMILESC=CCCCCOc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)nn2CC(=O)N1[C@H](C(=O)Cc2nc(Br)ccc2C)C[C@@]2(COCC=C)C[C@@H]12.C=CCCCCOc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)nn2CC(=O)O.C=CCOC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C)N[C@@H]1C2.CC(=O)c1nn2c3cc(c(-c4cnc(C)nc4)cc13)OCCC/C=C/COC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3cc(c(-c4cnc(C)nc4)cc13)OCCC/C=C\COC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3cc(c(-c4cnc(C)nc4)cc13)OCCCCCCOC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.O=CC(F)(F)F
InChIInChI=1S/C39H43BrN6O5.C36H39BrN6O5.2C36H37BrN6O5.C22H24N4O4.C16H20BrN3O2.C2HF3O/c1-6-8-9-10-14-51-34-17-31-29(15-28(34)27-20-41-26(5)42-21-27)38(25(4)47)44-45(31)22-37(49)46-32(18-39(19-35(39)46)23-50-13-7-2)33(48)16-30-24(3)11-12-36(40)43-30;3*1-21-8-9-33(37)40-27(21)13-30(45)29-15-36-16-32(36)43(29)34(46)19-42-28-14-31(48-11-7-5-4-6-10-47-20-36)25(24-17-38-23(3)39-18-24)12-26(28)35(41-42)22(2)44;1-4-5-6-7-8-30-20-10-19-18(9-17(20)16-11-23-15(3)24-12-16)22(14(2)27)25-26(19)13-21(28)29;1-3-6-22-9-16-7-11(18-12(16)8-16)15(21)20-14-10(2)4-5-13(17)19-14;3-2(4,5)1-6/h6-7,11-12,15,17,20-21,32,35H,1-2,8-10,13-14,16,18-19,22-23H2,3-5H3;8-9,12,14,17-18,29,32H,4-7,10-11,13,15-16,19-20H2,1-3H3;2*4,6,8-9,12,14,17-18,29,32H,5,7,10-11,13,15-16,19-20H2,1-3H3;4,9-12H,1,5-8,13H2,2-3H3,(H,28,29);3-5,11-12,18H,1,6-9H2,2H3,(H,19,20,21);1H/b;;6-4+;6-4-;;;/t32-,35+,39-;3*29-,32+,36-;;11-,12+,16-;/m0000.0./s1
InChIKeyIGNRJYQXQWTUSV-NUKQLLCASA-N
MW3771.37 g/mol
LogP29.95
Rot. Bonds48

About (5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-17,19,21,23-tetraen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetaldehyde

(5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-17,19,21,23-tetraen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 158692604) has the molecular formula C187H201Br5F3N31O27 and a molecular weight of 3771.37 g/mol. Its IUPAC name is (5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-17,19,21,23-tetraen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name(5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-17,19,21,23-tetraen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetaldehyde
PubChem CID158692604
Molecular FormulaC187H201Br5F3N31O27
Molecular Weight3771.37 g/mol
Exact Mass3764.12
IUPAC Name(5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-17,19,21,23-tetraen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetaldehyde
SMILESC=CCCCCOc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)nn2CC(=O)N1[C@H](C(=O)Cc2nc(Br)ccc2C)C[C@@]2(COCC=C)C[C@@H]12.C=CCCCCOc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)nn2CC(=O)O.C=CCOC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C)N[C@@H]1C2.CC(=O)c1nn2c3cc(c(-c4cnc(C)nc4)cc13)OCCC/C=C/COC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3cc(c(-c4cnc(C)nc4)cc13)OCCC/C=C\COC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3cc(c(-c4cnc(C)nc4)cc13)OCCCCCCOC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.O=CC(F)(F)F
InChIInChI=1S/C39H43BrN6O5.C36H39BrN6O5.2C36H37BrN6O5.C22H24N4O4.C16H20BrN3O2.C2HF3O/c1-6-8-9-10-14-51-34-17-31-29(15-28(34)27-20-41-26(5)42-21-27)38(25(4)47)44-45(31)22-37(49)46-32(18-39(19-35(39)46)23-50-13-7-2)33(48)16-30-24(3)11-12-36(40)43-30;3*1-21-8-9-33(37)40-27(21)13-30(45)29-15-36-16-32(36)43(29)34(46)19-42-28-14-31(48-11-7-5-4-6-10-47-20-36)25(24-17-38-23(3)39-18-24)12-26(28)35(41-42)22(2)44;1-4-5-6-7-8-30-20-10-19-18(9-17(20)16-11-23-15(3)24-12-16)22(14(2)27)25-26(19)13-21(28)29;1-3-6-22-9-16-7-11(18-12(16)8-16)15(21)20-14-10(2)4-5-13(17)19-14;3-2(4,5)1-6/h6-7,11-12,15,17,20-21,32,35H,1-2,8-10,13-14,16,18-19,22-23H2,3-5H3;8-9,12,14,17-18,29,32H,4-7,10-11,13,15-16,19-20H2,1-3H3;2*4,6,8-9,12,14,17-18,29,32H,5,7,10-11,13,15-16,19-20H2,1-3H3;4,9-12H,1,5-8,13H2,2-3H3,(H,28,29);3-5,11-12,18H,1,6-9H2,2H3,(H,19,20,21);1H/b;;6-4+;6-4-;;;/t32-,35+,39-;3*29-,32+,36-;;11-,12+,16-;/m0000.0./s1
InChIKeyIGNRJYQXQWTUSV-NUKQLLCASA-N
XLogP29.95
TPSA705.12 Ų
H-Bond Donors3
H-Bond Acceptors52
Rotatable Bonds48
Heavy Atoms253
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003771.37
LogP ≤ 529.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1052

Analyze (5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-17,19,21,23-tetraen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-17,19,21,23-tetraen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of (5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-17,19,21,23-tetraen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetaldehyde (CID 158692604) is (5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-17,19,21,23-tetraen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for (5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-17,19,21,23-tetraen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for (5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-17,19,21,23-tetraen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetaldehyde is C=CCCCCOc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)nn2CC(=O)N1[C@H](C(=O)Cc2nc(Br)ccc2C)C[C@@]2(COCC=C)C[C@@H]12.C=CCCCCOc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)nn2CC(=O)O.C=CCOC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C)N[C@@H]1C2.CC(=O)c1nn2c3cc(c(-c4cnc(C)nc4)cc13)OCCC/C=C/COC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3cc(c(-c4cnc(C)nc4)cc13)OCCC/C=C\COC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3cc(c(-c4cnc(C)nc4)cc13)OCCCCCCOC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.O=CC(F)(F)F.
What is the InChIKey of (5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-17,19,21,23-tetraen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is IGNRJYQXQWTUSV-NUKQLLCASA-N. The full InChI is InChI=1S/C39H43BrN6O5.C36H39BrN6O5.2C36H37BrN6O5.C22H24N4O4.C16H20BrN3O2.C2HF3O/c1-6-8-9-10-14-51-34-17-31-29(15-28(34)27-20-41-26(5)42-21-27)38(25(4)47)44-45(31)22-37(49)46-32(18-39(19-35(39)46)23-50-13-7-2)33(48)16-30-24(3)11-12-36(40)43-30;3*1-21-8-9-33(37)40-27(21)13-30(45)29-15-36-16-32(36)43(29)34(46)19-42-28-14-31(48-11-7-5-4-6-10-47-20-36)25(24-17-38-23(3)39-18-24)12-26(28)35(41-42)22(2)44;1-4-5-6-7-8-30-20-10-19-18(9-17(20)16-11-23-15(3)24-12-16)22(14(2)27)25-26(19)13-21(28)29;1-3-6-22-9-16-7-11(18-12(16)8-16)15(21)20-14-10(2)4-5-13(17)19-14;3-2(4,5)1-6/h6-7,11-12,15,17,20-21,32,35H,1-2,8-10,13-14,16,18-19,22-23H2,3-5H3;8-9,12,14,17-18,29,32H,4-7,10-11,13,15-16,19-20H2,1-3H3;2*4,6,8-9,12,14,17-18,29,32H,5,7,10-11,13,15-16,19-20H2,1-3H3;4,9-12H,1,5-8,13H2,2-3H3,(H,28,29);3-5,11-12,18H,1,6-9H2,2H3,(H,19,20,21);1H/b;;6-4+;6-4-;;;/t32-,35+,39-;3*29-,32+,36-;;11-,12+,16-;/m0000.0./s1.
What are the key properties of (5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-17,19,21,23-tetraen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetaldehyde?
(5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-17,19,21,23-tetraen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 3771.37 g/mol, XLogP of 29.95, 48 rotatable bonds, 3 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-17,19,21,23-tetraen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158692604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).