N-[[(1S,5R)-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-fluoro-2-methylbenzamide

C31H27FN8O — CID 164818181

About N-[[(1S,5R)-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-fluoro-2-methylbenzamide

N-[[(1S,5R)-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-fluoro-2-methylbenzamide (PubChem CID 164818181) has the molecular formula C31H27FN8O and a molecular weight of 546.61 g/mol. Its IUPAC name is N-[[(1S,5R)-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-fluoro-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[[(1S,5R)-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-fluoro-2-methylbenzamide
• PubChem CID: 164818181
• Molecular Formula: C31H27FN8O
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.23
• IUPAC Name: N-[[(1S,5R)-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-fluoro-2-methylbenzamide
• SMILES: Cc1ccc(F)cc1C(=O)NCC1[C@H]2CN(c3ccc(-c4cc(-c5cnn(C)c5)cn5ncc(C#N)c45)cn3)C[C@@H]12
• InChI: InChI=1S/C31H27FN8O/c1-18-3-5-23(32)8-24(18)31(41)35-13-26-27-16-39(17-28(26)27)29-6-4-19(10-34-29)25-7-20(22-12-36-38(2)14-22)15-40-30(25)21(9-33)11-37-40/h3-8,10-12,14-15,26-28H,13,16-17H2,1-2H3,(H,35,41)/t26?,27-,28+
• InChIKey: DLDNMKATWRVRPG-KPINYLBXSA-N
• XLogP: 4.23
• TPSA: 104.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5R)-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-fluoro-2-methylbenzamide?

The IUPAC name of N-[[(1S,5R)-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-fluoro-2-methylbenzamide (CID 164818181) is N-[[(1S,5R)-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-fluoro-2-methylbenzamide.

What is the SMILES notation for N-[[(1S,5R)-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-fluoro-2-methylbenzamide?

The canonical SMILES for N-[[(1S,5R)-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-fluoro-2-methylbenzamide is Cc1ccc(F)cc1C(=O)NCC1[C@H]2CN(c3ccc(-c4cc(-c5cnn(C)c5)cn5ncc(C#N)c45)cn3)C[C@@H]12.

What is the InChIKey of N-[[(1S,5R)-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-fluoro-2-methylbenzamide?

The InChIKey is DLDNMKATWRVRPG-KPINYLBXSA-N. The full InChI is InChI=1S/C31H27FN8O/c1-18-3-5-23(32)8-24(18)31(41)35-13-26-27-16-39(17-28(26)27)29-6-4-19(10-34-29)25-7-20(22-12-36-38(2)14-22)15-40-30(25)21(9-33)11-37-40/h3-8,10-12,14-15,26-28H,13,16-17H2,1-2H3,(H,35,41)/t26?,27-,28+.

What are the key properties of N-[[(1S,5R)-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-fluoro-2-methylbenzamide?

N-[[(1S,5R)-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-fluoro-2-methylbenzamide has a molecular weight of 546.61 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,5R)-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-fluoro-2-methylbenzamide is sourced from PubChem (CID 164818181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).