3-chloro-N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]pyridine-2-carboxamide

C29H24ClN9O — CID 155405998

IUPAC3-chloro-N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]pyridine-2-carboxamide
SMILESCn1cc(-c2cc(-c3ccc(N4C[C@@H]5C(CNC(=O)c6ncccc6Cl)[C@@H]5C4)nc3)c3c(C#N)cnn3c2)cn1
InChIInChI=1S/C29H24ClN9O/c1-37-13-20(11-35-37)18-7-21(28-19(8-31)10-36-39(28)14-18)17-4-5-26(33-9-17)38-15-23-22(24(23)16-38)12-34-29(40)27-25(30)3-2-6-32-27/h2-7,9-11,13-14,22-24H,12,15-16H2,1H3,(H,34,40)/t22?,23-,24+
InChIKeyXFUXVHKYGRALAX-CWAQXLGLSA-N
MW550.03 g/mol
LogP3.83
Rot. Bonds6

About 3-chloro-N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]pyridine-2-carboxamide

3-chloro-N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]pyridine-2-carboxamide (PubChem CID 155405998) has the molecular formula C29H24ClN9O and a molecular weight of 550.03 g/mol. Its IUPAC name is 3-chloro-N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]pyridine-2-carboxamide
PubChem CID155405998
Molecular FormulaC29H24ClN9O
Molecular Weight550.03 g/mol
Exact Mass549.18
IUPAC Name3-chloro-N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]pyridine-2-carboxamide
SMILESCn1cc(-c2cc(-c3ccc(N4C[C@@H]5C(CNC(=O)c6ncccc6Cl)[C@@H]5C4)nc3)c3c(C#N)cnn3c2)cn1
InChIInChI=1S/C29H24ClN9O/c1-37-13-20(11-35-37)18-7-21(28-19(8-31)10-36-39(28)14-18)17-4-5-26(33-9-17)38-15-23-22(24(23)16-38)12-34-29(40)27-25(30)3-2-6-32-27/h2-7,9-11,13-14,22-24H,12,15-16H2,1H3,(H,34,40)/t22?,23-,24+
InChIKeyXFUXVHKYGRALAX-CWAQXLGLSA-N
XLogP3.83
TPSA117.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.03
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-chloro-N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of 3-chloro-N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]pyridine-2-carboxamide (CID 155405998) is 3-chloro-N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]pyridine-2-carboxamide is Cn1cc(-c2cc(-c3ccc(N4C[C@@H]5C(CNC(=O)c6ncccc6Cl)[C@@H]5C4)nc3)c3c(C#N)cnn3c2)cn1.
What is the InChIKey of 3-chloro-N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]pyridine-2-carboxamide?
The InChIKey is XFUXVHKYGRALAX-CWAQXLGLSA-N. The full InChI is InChI=1S/C29H24ClN9O/c1-37-13-20(11-35-37)18-7-21(28-19(8-31)10-36-39(28)14-18)17-4-5-26(33-9-17)38-15-23-22(24(23)16-38)12-34-29(40)27-25(30)3-2-6-32-27/h2-7,9-11,13-14,22-24H,12,15-16H2,1H3,(H,34,40)/t22?,23-,24+.
What are the key properties of 3-chloro-N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]pyridine-2-carboxamide?
3-chloro-N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]pyridine-2-carboxamide has a molecular weight of 550.03 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 155405998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).