(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-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

C₃₂H₂₈ClF₃N₈O₃ — CID 156837350

About (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-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-7-methyl-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 156837350) has the molecular formula C₃₂H₂₈ClF₃N₈O₃ and a molecular weight of 665.08 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-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-7-methyl-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: 156837350
• Molecular Formula: C₃₂H₂₈ClF₃N₈O₃
• Molecular Weight: 665.08 g/mol
• Exact Mass: 664.19
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-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
• SMILES: CC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)ccc3Cl)C[C@@]3(C)C[C@@H]23)c2c(C)nc(-c3cnc4cc(C)nn4c3)cc12
• InChI: InChI=1S/C32H28ClF3N8O3/c1-15-7-26-37-11-18(12-43(26)41-15)22-8-19-20(17(3)45)13-42(28(19)16(2)38-22)14-27(46)44-23(9-31(4)10-25(31)44)30(47)40-29-21(33)5-6-24(39-29)32(34,35)36/h5-8,11-13,23,25H,9-10,14H2,1-4H3,(H,39,40,47)/t23-,25+,31-/m0/s1
• InChIKey: LXCQVZPABKDBDD-QXTPGCHQSA-N
• XLogP: 5.65
• TPSA: 127.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.08
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-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-7-methyl-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 156837350) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-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-7-methyl-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-7-methyl-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)c2c(C)nc(-c3cnc4cc(C)nn4c3)cc12.

What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-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 LXCQVZPABKDBDD-QXTPGCHQSA-N. The full InChI is InChI=1S/C32H28ClF3N8O3/c1-15-7-26-37-11-18(12-43(26)41-15)22-8-19-20(17(3)45)13-42(28(19)16(2)38-22)14-27(46)44-23(9-31(4)10-25(31)44)30(47)40-29-21(33)5-6-24(39-29)32(34,35)36/h5-8,11-13,23,25H,9-10,14H2,1-4H3,(H,39,40,47)/t23-,25+,31-/m0/s1.

What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-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-7-methyl-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 665.08 g/mol, XLogP of 5.65, 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-7-methyl-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 156837350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156837350 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.