(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

IUPAC(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
SMILESCC(=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
InChIInChI=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
InChIKeyLXCQVZPABKDBDD-QXTPGCHQSA-N
MW665.08 g/mol
LogP5.65
Rot. Bonds6

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 CID156837350
Molecular FormulaC32H28ClF3N8O3
Molecular Weight665.08 g/mol
Exact Mass664.19
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
SMILESCC(=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
InChIInChI=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
InChIKeyLXCQVZPABKDBDD-QXTPGCHQSA-N
XLogP5.65
TPSA127.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.08
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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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).