(1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-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

C119H122F9N27O12 — CID 159974030

IUPAC(1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-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(-c4ccc5nc(C)nn5c4)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(-c4cnc5cc(C)nn5c4)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(-c4cnc5cc(C6CC6)nn5c4)cc13)CCCCCCC(=O)NC[C@]13CC1N(C(=O)C2)[C@H](C(=O)Nc1nc(C(F)(F)F)ccc1C)C3
InChIInChI=1S/C41H42F3N9O4.2C39H40F3N9O4/c1-22-9-12-31(41(42,43)44)47-38(22)48-39(57)30-16-40-17-32(40)53(30)35(56)20-52-37-25(7-5-3-4-6-8-34(55)46-21-40)13-26(14-28(37)36(50-52)23(2)54)27-18-45-33-15-29(24-10-11-24)49-51(33)19-27;1-21-10-12-29(39(40,41)42)45-36(21)46-37(55)28-16-38-17-30(38)51(28)33(54)19-50-35-24(8-6-4-5-7-9-32(53)43-20-38)14-26(15-27(35)34(48-50)22(2)52)25-11-13-31-44-23(3)47-49(31)18-25;1-21-10-11-29(39(40,41)42)45-36(21)46-37(55)28-15-38-16-30(38)51(28)33(54)19-50-35-24(8-6-4-5-7-9-32(53)44-20-38)13-25(14-27(35)34(48-50)23(3)52)26-17-43-31-12-22(2)47-49(31)18-26/h9,12-15,18-19,24,30,32H,3-8,10-11,16-17,20-21H2,1-2H3,(H,46,55)(H,47,48,57);10-15,18,28,30H,4-9,16-17,19-20H2,1-3H3,(H,43,53)(H,45,46,55);10-14,17-18,28,30H,4-9,15-16,19-20H2,1-3H3,(H,44,53)(H,45,46,55)/t30-,32?,40-;2*28-,30+,38-/m000/s1
InChIKeyOEXPOZHMEWSCDQ-PJOMMNLMSA-N
MW2293.44 g/mol
LogP17.37
Rot. Bonds13

About (1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-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

(1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-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 159974030) has the molecular formula C119H122F9N27O12 and a molecular weight of 2293.44 g/mol. Its IUPAC name is (1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-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(1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-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 CID159974030
Molecular FormulaC119H122F9N27O12
Molecular Weight2293.44 g/mol
Exact Mass2291.96
IUPAC Name(1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-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(-c4ccc5nc(C)nn5c4)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(-c4cnc5cc(C)nn5c4)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(-c4cnc5cc(C6CC6)nn5c4)cc13)CCCCCCC(=O)NC[C@]13CC1N(C(=O)C2)[C@H](C(=O)Nc1nc(C(F)(F)F)ccc1C)C3
InChIInChI=1S/C41H42F3N9O4.2C39H40F3N9O4/c1-22-9-12-31(41(42,43)44)47-38(22)48-39(57)30-16-40-17-32(40)53(30)35(56)20-52-37-25(7-5-3-4-6-8-34(55)46-21-40)13-26(14-28(37)36(50-52)23(2)54)27-18-45-33-15-29(24-10-11-24)49-51(33)19-27;1-21-10-12-29(39(40,41)42)45-36(21)46-37(55)28-16-38-17-30(38)51(28)33(54)19-50-35-24(8-6-4-5-7-9-32(53)43-20-38)14-26(15-27(35)34(48-50)22(2)52)25-11-13-31-44-23(3)47-49(31)18-25;1-21-10-11-29(39(40,41)42)45-36(21)46-37(55)28-15-38-16-30(38)51(28)33(54)19-50-35-24(8-6-4-5-7-9-32(53)44-20-38)13-25(14-27(35)34(48-50)23(3)52)26-17-43-31-12-22(2)47-49(31)18-26/h9,12-15,18-19,24,30,32H,3-8,10-11,16-17,20-21H2,1-2H3,(H,46,55)(H,47,48,57);10-15,18,28,30H,4-9,16-17,19-20H2,1-3H3,(H,43,53)(H,45,46,55);10-14,17-18,28,30H,4-9,15-16,19-20H2,1-3H3,(H,44,53)(H,45,46,55)/t30-,32?,40-;2*28-,30+,38-/m000/s1
InChIKeyOEXPOZHMEWSCDQ-PJOMMNLMSA-N
XLogP17.37
TPSA469.44 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds13
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002293.44
LogP ≤ 517.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Analyze (1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-((5-fluoropyrimidin-2-yl)ethynyl)-1-(2-oxo-2-((1R,3S,5R)-3-(1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-ylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl)ethyl)-1H-indazole-3-carboxamide
CID 118322901
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-4-fluoro-N-(1-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolidine-2-carboxamide
CID 126622866
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(6-cyclopropylpyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126622925
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-4-fluoro-N-(1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl)pyrrolidine-2-carboxamide
CID 126622950
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-4-fluoro-N-(4-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide
CID 126623029
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-4-fluoro-N-(1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide
CID 126623078
(2S,4R)-1-(2-(3-acetyl-5-(2-aminopyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-4-fluoro-N-(1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide
CID 126623090
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-4-fluoro-N-(1-(5-fluoropyridin-2-yl)-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide
CID 126623134
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-4-fluoro-N-(1-(3,3,3-trifluoropropyl)-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide
CID 126623146
US10822352, Comp No. 655
CID 126623240
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-4-fluoro-N-(6-(trifluoromethyl) pyridin-2-yl)pyrrolidine-2-carboxamide
CID 126623250
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-4-fluoro-N-(5-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide
CID 126623364

Frequently Asked Questions

What is the IUPAC name of (1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-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 (1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-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 159974030) is (1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-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 (1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-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 (1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-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(-c4ccc5nc(C)nn5c4)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(-c4cnc5cc(C)nn5c4)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(-c4cnc5cc(C6CC6)nn5c4)cc13)CCCCCCC(=O)NC[C@]13CC1N(C(=O)C2)[C@H](C(=O)Nc1nc(C(F)(F)F)ccc1C)C3.
What is the InChIKey of (1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-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 OEXPOZHMEWSCDQ-PJOMMNLMSA-N. The full InChI is InChI=1S/C41H42F3N9O4.2C39H40F3N9O4/c1-22-9-12-31(41(42,43)44)47-38(22)48-39(57)30-16-40-17-32(40)53(30)35(56)20-52-37-25(7-5-3-4-6-8-34(55)46-21-40)13-26(14-28(37)36(50-52)23(2)54)27-18-45-33-15-29(24-10-11-24)49-51(33)19-27;1-21-10-12-29(39(40,41)42)45-36(21)46-37(55)28-16-38-17-30(38)51(28)33(54)19-50-35-24(8-6-4-5-7-9-32(53)43-20-38)14-26(15-27(35)34(48-50)22(2)52)25-11-13-31-44-23(3)47-49(31)18-25;1-21-10-11-29(39(40,41)42)45-36(21)46-37(55)28-15-38-16-30(38)51(28)33(54)19-50-35-24(8-6-4-5-7-9-32(53)44-20-38)13-25(14-27(35)34(48-50)23(3)52)26-17-43-31-12-22(2)47-49(31)18-26/h9,12-15,18-19,24,30,32H,3-8,10-11,16-17,20-21H2,1-2H3,(H,46,55)(H,47,48,57);10-15,18,28,30H,4-9,16-17,19-20H2,1-3H3,(H,43,53)(H,45,46,55);10-14,17-18,28,30H,4-9,15-16,19-20H2,1-3H3,(H,44,53)(H,45,46,55)/t30-,32?,40-;2*28-,30+,38-/m000/s1.
What are the key properties of (1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-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?
(1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-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 2293.44 g/mol, XLogP of 17.37, 13 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-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;(1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-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 159974030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).