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]-5-fluoropyridine-2-carboxamide

C28H21ClFN9O — CID 155405937

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]-5-fluoropyridine-2-carboxamide
SMILESCn1cc(-c2cc(-c3ccc(N4C[C@@H]5C(NC(=O)c6ncc(F)cc6Cl)[C@@H]5C4)nc3)c3c(C#N)cnn3c2)cn1
InChIInChI=1S/C28H21ClFN9O/c1-37-11-18(9-34-37)16-4-20(27-17(6-31)8-35-39(27)12-16)15-2-3-24(32-7-15)38-13-21-22(14-38)25(21)36-28(40)26-23(29)5-19(30)10-33-26/h2-5,7-12,21-22,25H,13-14H2,1H3,(H,36,40)/t21-,22+,25?
InChIKeyMTOKLEMWJMWFIO-OFFJZUQKSA-N
MW553.99 g/mol
LogP3.72
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]-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]-5-fluoropyridine-2-carboxamide (PubChem CID 155405937) has the molecular formula C28H21ClFN9O and a molecular weight of 553.99 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]-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]-5-fluoropyridine-2-carboxamide
PubChem CID155405937
Molecular FormulaC28H21ClFN9O
Molecular Weight553.99 g/mol
Exact Mass553.15
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]-5-fluoropyridine-2-carboxamide
SMILESCn1cc(-c2cc(-c3ccc(N4C[C@@H]5C(NC(=O)c6ncc(F)cc6Cl)[C@@H]5C4)nc3)c3c(C#N)cnn3c2)cn1
InChIInChI=1S/C28H21ClFN9O/c1-37-11-18(9-34-37)16-4-20(27-17(6-31)8-35-39(27)12-16)15-2-3-24(32-7-15)38-13-21-22(14-38)25(21)36-28(40)26-23(29)5-19(30)10-33-26/h2-5,7-12,21-22,25H,13-14H2,1H3,(H,36,40)/t21-,22+,25?
InChIKeyMTOKLEMWJMWFIO-OFFJZUQKSA-N
XLogP3.72
TPSA117.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.99
LogP ≤ 53.72
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]-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]-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]-5-fluoropyridine-2-carboxamide (CID 155405937) 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]-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]-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]-5-fluoropyridine-2-carboxamide is Cn1cc(-c2cc(-c3ccc(N4C[C@@H]5C(NC(=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]-5-fluoropyridine-2-carboxamide?
The InChIKey is MTOKLEMWJMWFIO-OFFJZUQKSA-N. The full InChI is InChI=1S/C28H21ClFN9O/c1-37-11-18(9-34-37)16-4-20(27-17(6-31)8-35-39(27)12-16)15-2-3-24(32-7-15)38-13-21-22(14-38)25(21)36-28(40)26-23(29)5-19(30)10-33-26/h2-5,7-12,21-22,25H,13-14H2,1H3,(H,36,40)/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]-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]-5-fluoropyridine-2-carboxamide has a molecular weight of 553.99 g/mol, XLogP of 3.72, 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]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 155405937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).