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]-5-fluoropyridine-2-carboxamide

C29H23ClFN9O — CID 155406368

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]-5-fluoropyridine-2-carboxamide
SMILESCn1cc(-c2cc(-c3ccc(N4C[C@@H]5C(CNC(=O)c6ncc(F)cc6Cl)[C@@H]5C4)nc3)c3c(C#N)cnn3c2)cn1
InChIInChI=1S/C29H23ClFN9O/c1-38-12-19(9-36-38)17-4-21(28-18(6-32)8-37-40(28)13-17)16-2-3-26(33-7-16)39-14-23-22(24(23)15-39)11-35-29(41)27-25(30)5-20(31)10-34-27/h2-5,7-10,12-13,22-24H,11,14-15H2,1H3,(H,35,41)/t22?,23-,24+
InChIKeyKVVJBKXVSDQQTG-CWAQXLGLSA-N
MW568.02 g/mol
LogP3.97
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]-5-fluoropyridine-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]-5-fluoropyridine-2-carboxamide (PubChem CID 155406368) has the molecular formula C29H23ClFN9O and a molecular weight of 568.02 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]-5-fluoropyridine-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]-5-fluoropyridine-2-carboxamide
PubChem CID155406368
Molecular FormulaC29H23ClFN9O
Molecular Weight568.02 g/mol
Exact Mass567.17
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]-5-fluoropyridine-2-carboxamide
SMILESCn1cc(-c2cc(-c3ccc(N4C[C@@H]5C(CNC(=O)c6ncc(F)cc6Cl)[C@@H]5C4)nc3)c3c(C#N)cnn3c2)cn1
InChIInChI=1S/C29H23ClFN9O/c1-38-12-19(9-36-38)17-4-21(28-18(6-32)8-37-40(28)13-17)16-2-3-26(33-7-16)39-14-23-22(24(23)15-39)11-35-29(41)27-25(30)5-20(31)10-34-27/h2-5,7-10,12-13,22-24H,11,14-15H2,1H3,(H,35,41)/t22?,23-,24+
InChIKeyKVVJBKXVSDQQTG-CWAQXLGLSA-N
XLogP3.97
TPSA117.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.02
LogP ≤ 53.97
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]-5-fluoropyridine-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]-5-fluoropyridine-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]-5-fluoropyridine-2-carboxamide (CID 155406368) 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]-5-fluoropyridine-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]-5-fluoropyridine-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]-5-fluoropyridine-2-carboxamide is Cn1cc(-c2cc(-c3ccc(N4C[C@@H]5C(CNC(=O)c6ncc(F)cc6Cl)[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]-5-fluoropyridine-2-carboxamide?
The InChIKey is KVVJBKXVSDQQTG-CWAQXLGLSA-N. The full InChI is InChI=1S/C29H23ClFN9O/c1-38-12-19(9-36-38)17-4-21(28-18(6-32)8-37-40(28)13-17)16-2-3-26(33-7-16)39-14-23-22(24(23)15-39)11-35-29(41)27-25(30)5-20(31)10-34-27/h2-5,7-10,12-13,22-24H,11,14-15H2,1H3,(H,35,41)/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]-5-fluoropyridine-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]-5-fluoropyridine-2-carboxamide has a molecular weight of 568.02 g/mol, XLogP of 3.97, 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]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 155406368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).