(7R,28S)-25-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-22-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraene-28-carboxamide;(7R,25S)-22-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-19-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

C152H179Cl2F8N25O16 — CID 167560857

IUPAC(7R,28S)-25-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-22-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraene-28-carboxamide;(7R,25S)-22-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-19-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCCCCCO[C@@H]1CCN(C(=O)C2)[C@@H]1C(=O)NCc1cccc(Cl)c1F.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCCO[C@@H]1CCN(C(=O)C2)[C@@H]1C(=O)NCc1cccc(Cl)c1F.CC(=O)c1nn2c3c(cc(NC4CCCC4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(NCC4CCCCC4)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C40H49F3N6O4.C39H46ClFN6O4.C37H44F3N7O4.C36H40ClFN6O4/c1-24-14-15-32(40(41,42)43)45-37(24)46-38(53)31-20-39-17-16-29(51)13-9-4-3-8-12-27-18-28(44-22-26-10-6-5-7-11-26)19-30-35(25(2)50)47-48(36(27)30)23-34(52)49(31)33(39)21-39;1-25(48)36-31-20-29(30-22-42-26(2)43-23-30)19-27-13-10-8-6-4-3-5-7-9-11-18-51-33-16-17-46(34(49)24-47(45-36)37(27)31)38(33)39(50)44-21-28-14-12-15-32(40)35(28)41;1-21-13-14-28(37(38,39)40)43-34(21)44-35(51)27-17-36-18-29(36)47(27)31(50)19-46-33-23(9-5-3-4-6-12-30(49)41-20-36)15-25(42-24-10-7-8-11-24)16-26(33)32(45-46)22(2)48;1-22(45)33-28-17-26(27-19-39-23(2)40-20-27)16-24-10-7-5-3-4-6-8-15-48-30-13-14-43(31(46)21-44(42-33)34(24)28)35(30)36(47)41-18-25-11-9-12-29(37)32(25)38/h14-15,18-19,26,31,33,44H,3-13,16-17,20-23H2,1-2H3,(H,45,46,53);12,14-15,19-20,22-23,33,38H,3-11,13,16-18,21,24H2,1-2H3,(H,44,50);13-16,24,27,29,42H,3-12,17-20H2,1-2H3,(H,41,49)(H,43,44,51);9,11-12,16-17,19-20,30,35H,3-8,10,13-15,18,21H2,1-2H3,(H,41,47)/t31-,33+,39-;33-,38+;27-,29+,36-;30-,35+/m0101/s1
InChIKeyDQEOVSPDTGZDEF-MZWKIULQSA-N
MW2835.15 g/mol
LogP26.91
Rot. Bonds21

About (7R,28S)-25-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-22-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraene-28-carboxamide;(7R,25S)-22-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-19-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

(7R,28S)-25-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-22-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraene-28-carboxamide;(7R,25S)-22-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-19-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (PubChem CID 167560857) has the molecular formula C152H179Cl2F8N25O16 and a molecular weight of 2835.15 g/mol. Its IUPAC name is (7R,28S)-25-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-22-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraene-28-carboxamide;(7R,25S)-22-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-19-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.

Molecular Properties

Compound Name(7R,28S)-25-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-22-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraene-28-carboxamide;(7R,25S)-22-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-19-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
PubChem CID167560857
Molecular FormulaC152H179Cl2F8N25O16
Molecular Weight2835.15 g/mol
Exact Mass2832.32
IUPAC Name(7R,28S)-25-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-22-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraene-28-carboxamide;(7R,25S)-22-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-19-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCCCCCO[C@@H]1CCN(C(=O)C2)[C@@H]1C(=O)NCc1cccc(Cl)c1F.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCCO[C@@H]1CCN(C(=O)C2)[C@@H]1C(=O)NCc1cccc(Cl)c1F.CC(=O)c1nn2c3c(cc(NC4CCCC4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(NCC4CCCCC4)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C40H49F3N6O4.C39H46ClFN6O4.C37H44F3N7O4.C36H40ClFN6O4/c1-24-14-15-32(40(41,42)43)45-37(24)46-38(53)31-20-39-17-16-29(51)13-9-4-3-8-12-27-18-28(44-22-26-10-6-5-7-11-26)19-30-35(25(2)50)47-48(36(27)30)23-34(52)49(31)33(39)21-39;1-25(48)36-31-20-29(30-22-42-26(2)43-23-30)19-27-13-10-8-6-4-3-5-7-9-11-18-51-33-16-17-46(34(49)24-47(45-36)37(27)31)38(33)39(50)44-21-28-14-12-15-32(40)35(28)41;1-21-13-14-28(37(38,39)40)43-34(21)44-35(51)27-17-36-18-29(36)47(27)31(50)19-46-33-23(9-5-3-4-6-12-30(49)41-20-36)15-25(42-24-10-7-8-11-24)16-26(33)32(45-46)22(2)48;1-22(45)33-28-17-26(27-19-39-23(2)40-20-27)16-24-10-7-5-3-4-6-8-15-48-30-13-14-43(31(46)21-44(42-33)34(24)28)35(30)36(47)41-18-25-11-9-12-29(37)32(25)38/h14-15,18-19,26,31,33,44H,3-13,16-17,20-23H2,1-2H3,(H,45,46,53);12,14-15,19-20,22-23,33,38H,3-11,13,16-18,21,24H2,1-2H3,(H,44,50);13-16,24,27,29,42H,3-12,17-20H2,1-2H3,(H,41,49)(H,43,44,51);9,11-12,16-17,19-20,30,35H,3-8,10,13-15,18,21H2,1-2H3,(H,41,47)/t31-,33+,39-;33-,38+;27-,29+,36-;30-,35+/m0101/s1
InChIKeyDQEOVSPDTGZDEF-MZWKIULQSA-N
XLogP26.91
TPSA503.23 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds21
Heavy Atoms203
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002835.15
LogP ≤ 526.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Analyze (7R,28S)-25-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-22-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraene-28-carboxamide;(7R,25S)-22-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-19-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,28S)-25-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-22-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraene-28-carboxamide;(7R,25S)-22-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-19-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The IUPAC name of (7R,28S)-25-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-22-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraene-28-carboxamide;(7R,25S)-22-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-19-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 167560857) is (7R,28S)-25-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-22-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraene-28-carboxamide;(7R,25S)-22-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-19-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.
What is the SMILES notation for (7R,28S)-25-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-22-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraene-28-carboxamide;(7R,25S)-22-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-19-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The canonical SMILES for (7R,28S)-25-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-22-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraene-28-carboxamide;(7R,25S)-22-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-19-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCCCCCO[C@@H]1CCN(C(=O)C2)[C@@H]1C(=O)NCc1cccc(Cl)c1F.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCCO[C@@H]1CCN(C(=O)C2)[C@@H]1C(=O)NCc1cccc(Cl)c1F.CC(=O)c1nn2c3c(cc(NC4CCCC4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(NCC4CCCCC4)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (7R,28S)-25-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-22-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraene-28-carboxamide;(7R,25S)-22-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-19-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The InChIKey is DQEOVSPDTGZDEF-MZWKIULQSA-N. The full InChI is InChI=1S/C40H49F3N6O4.C39H46ClFN6O4.C37H44F3N7O4.C36H40ClFN6O4/c1-24-14-15-32(40(41,42)43)45-37(24)46-38(53)31-20-39-17-16-29(51)13-9-4-3-8-12-27-18-28(44-22-26-10-6-5-7-11-26)19-30-35(25(2)50)47-48(36(27)30)23-34(52)49(31)33(39)21-39;1-25(48)36-31-20-29(30-22-42-26(2)43-23-30)19-27-13-10-8-6-4-3-5-7-9-11-18-51-33-16-17-46(34(49)24-47(45-36)37(27)31)38(33)39(50)44-21-28-14-12-15-32(40)35(28)41;1-21-13-14-28(37(38,39)40)43-34(21)44-35(51)27-17-36-18-29(36)47(27)31(50)19-46-33-23(9-5-3-4-6-12-30(49)41-20-36)15-25(42-24-10-7-8-11-24)16-26(33)32(45-46)22(2)48;1-22(45)33-28-17-26(27-19-39-23(2)40-20-27)16-24-10-7-5-3-4-6-8-15-48-30-13-14-43(31(46)21-44(42-33)34(24)28)35(30)36(47)41-18-25-11-9-12-29(37)32(25)38/h14-15,18-19,26,31,33,44H,3-13,16-17,20-23H2,1-2H3,(H,45,46,53);12,14-15,19-20,22-23,33,38H,3-11,13,16-18,21,24H2,1-2H3,(H,44,50);13-16,24,27,29,42H,3-12,17-20H2,1-2H3,(H,41,49)(H,43,44,51);9,11-12,16-17,19-20,30,35H,3-8,10,13-15,18,21H2,1-2H3,(H,41,47)/t31-,33+,39-;33-,38+;27-,29+,36-;30-,35+/m0101/s1.
What are the key properties of (7R,28S)-25-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-22-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraene-28-carboxamide;(7R,25S)-22-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-19-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
(7R,28S)-25-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-22-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraene-28-carboxamide;(7R,25S)-22-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-19-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide has a molecular weight of 2835.15 g/mol, XLogP of 26.91, 21 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,28S)-25-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-22-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraene-28-carboxamide;(7R,25S)-22-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-19-(2-methylpyrimidin-5-yl)-3-oxo-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is sourced from PubChem (CID 167560857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).