(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C31H26ClF3N8O3 — CID 176786660

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)ccc3Cl)C[C@@]3(C)C[C@@H]23)c2cnc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C31H26ClF3N8O3/c1-15-6-26-37-10-17(12-42(26)40-15)21-7-18-19(16(2)44)13-41(23(18)11-36-21)14-27(45)43-22(8-30(3)9-25(30)43)29(46)39-28-20(32)4-5-24(38-28)31(33,34)35/h4-7,10-13,22,25H,8-9,14H2,1-3H3,(H,38,39,46)/t22-,25+,30-/m0/s1
InChIKeyDINGDKGYWQKZSB-KIYFCNKGSA-N
MW651.05 g/mol
LogP5.34
Rot. Bonds6

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 176786660) has the molecular formula C31H26ClF3N8O3 and a molecular weight of 651.05 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID176786660
Molecular FormulaC31H26ClF3N8O3
Molecular Weight651.05 g/mol
Exact Mass650.18
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)ccc3Cl)C[C@@]3(C)C[C@@H]23)c2cnc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C31H26ClF3N8O3/c1-15-6-26-37-10-17(12-42(26)40-15)21-7-18-19(16(2)44)13-41(23(18)11-36-21)14-27(45)43-22(8-30(3)9-25(30)43)29(46)39-28-20(32)4-5-24(38-28)31(33,34)35/h4-7,10-13,22,25H,8-9,14H2,1-3H3,(H,38,39,46)/t22-,25+,30-/m0/s1
InChIKeyDINGDKGYWQKZSB-KIYFCNKGSA-N
XLogP5.34
TPSA127.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.05
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Related Compounds

US9550796, Example 111
CID 118095161
N-[5-(4-butanoyl-5-methylpyrazol-1-yl)pyrazin-2-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
CID 66575821
2-(3-cyclopropylpyrazol-1-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683615
N-[5-(2-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide
CID 90683764
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 90283290
4-[[(3S,4S)-1-(5-chloro-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937389
5-chloro-N-[6-[2-(methylamino)propanoylamino]-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-2-pyridinyl]pyridine-2-carboxamide
CID 117902756
6'-Fluoro-N-(6-(4-(4-fluorophenyl)-1,2-dimethyl-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-[3,3'-bipyridine]-5-carboxamide
CID 118538629
2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 118538666
N-(6-(7-(2,2-Dimethylcyclopropanecarbonyl)-2-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118539002
N-(6-(1-(1-(2,2-dimethylcyclopropanecarbonyl)piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-6]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118547768
US10618903, Example 262
CID 124157810

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 176786660) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)ccc3Cl)C[C@@]3(C)C[C@@H]23)c2cnc(-c3cnc4cc(C)nn4c3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is DINGDKGYWQKZSB-KIYFCNKGSA-N. The full InChI is InChI=1S/C31H26ClF3N8O3/c1-15-6-26-37-10-17(12-42(26)40-15)21-7-18-19(16(2)44)13-41(23(18)11-36-21)14-27(45)43-22(8-30(3)9-25(30)43)29(46)39-28-20(32)4-5-24(38-28)31(33,34)35/h4-7,10-13,22,25H,8-9,14H2,1-3H3,(H,38,39,46)/t22-,25+,30-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 651.05 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 176786660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).