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]pyridine-2-carboxamide

C28H22ClN9O — CID 155405936

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]pyridine-2-carboxamide
SMILESCn1cc(-c2cc(-c3ccc(N4C[C@@H]5C(NC(=O)c6ncccc6Cl)[C@@H]5C4)nc3)c3c(C#N)cnn3c2)cn1
InChIInChI=1S/C28H22ClN9O/c1-36-12-19(11-33-36)17-7-20(27-18(8-30)10-34-38(27)13-17)16-4-5-24(32-9-16)37-14-21-22(15-37)25(21)35-28(39)26-23(29)3-2-6-31-26/h2-7,9-13,21-22,25H,14-15H2,1H3,(H,35,39)/t21-,22+,25?
InChIKeyTVDAWPHSNSYFRO-OFFJZUQKSA-N
MW536.00 g/mol
LogP3.58
Rot. Bonds5

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]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]pyridine-2-carboxamide (PubChem CID 155405936) has the molecular formula C28H22ClN9O and a molecular weight of 536.00 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]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]pyridine-2-carboxamide
PubChem CID155405936
Molecular FormulaC28H22ClN9O
Molecular Weight536.00 g/mol
Exact Mass535.16
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]pyridine-2-carboxamide
SMILESCn1cc(-c2cc(-c3ccc(N4C[C@@H]5C(NC(=O)c6ncccc6Cl)[C@@H]5C4)nc3)c3c(C#N)cnn3c2)cn1
InChIInChI=1S/C28H22ClN9O/c1-36-12-19(11-33-36)17-7-20(27-18(8-30)10-34-38(27)13-17)16-4-5-24(32-9-16)37-14-21-22(15-37)25(21)35-28(39)26-23(29)3-2-6-31-26/h2-7,9-13,21-22,25H,14-15H2,1H3,(H,35,39)/t21-,22+,25?
InChIKeyTVDAWPHSNSYFRO-OFFJZUQKSA-N
XLogP3.58
TPSA117.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.00
LogP ≤ 53.58
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]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]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]pyridine-2-carboxamide (CID 155405936) 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]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]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]pyridine-2-carboxamide is Cn1cc(-c2cc(-c3ccc(N4C[C@@H]5C(NC(=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]pyridine-2-carboxamide?
The InChIKey is TVDAWPHSNSYFRO-OFFJZUQKSA-N. The full InChI is InChI=1S/C28H22ClN9O/c1-36-12-19(11-33-36)17-7-20(27-18(8-30)10-34-38(27)13-17)16-4-5-24(32-9-16)37-14-21-22(15-37)25(21)35-28(39)26-23(29)3-2-6-31-26/h2-7,9-13,21-22,25H,14-15H2,1H3,(H,35,39)/t21-,22+,25?.
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]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]pyridine-2-carboxamide has a molecular weight of 536.00 g/mol, XLogP of 3.58, 5 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]pyridine-2-carboxamide is sourced from PubChem (CID 155405936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).