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

C30H28ClFN6O3 — CID 164818267

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

2-chloro-N-[[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluorobenzamide (PubChem CID 164818267) has the molecular formula C30H28ClFN6O3 and a molecular weight of 575.04 g/mol. Its IUPAC name is 2-chloro-N-[[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluorobenzamide
• PubChem CID: 164818267
• Molecular Formula: C30H28ClFN6O3
• Molecular Weight: 575.04 g/mol
• Exact Mass: 574.19
• IUPAC Name: 2-chloro-N-[[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluorobenzamide
• SMILES: CC(C)(O)COc1cc(-c2ccc(N3C[C@@H]4C(CNC(=O)c5c(F)cccc5Cl)[C@@H]4C3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C30H28ClFN6O3/c1-30(2,40)16-41-19-8-20(28-18(9-33)11-36-38(28)13-19)17-6-7-26(34-10-17)37-14-22-21(23(22)15-37)12-35-29(39)27-24(31)4-3-5-25(27)32/h3-8,10-11,13,21-23,40H,12,14-16H2,1-2H3,(H,35,39)/t21?,22-,23+
• InChIKey: VIDJJDLOSSYPLY-NOTZXAQLSA-N
• XLogP: 4.32
• TPSA: 115.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.04
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluorobenzamide?

The IUPAC name of 2-chloro-N-[[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluorobenzamide (CID 164818267) is 2-chloro-N-[[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluorobenzamide.

What is the SMILES notation for 2-chloro-N-[[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluorobenzamide?

The canonical SMILES for 2-chloro-N-[[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluorobenzamide is CC(C)(O)COc1cc(-c2ccc(N3C[C@@H]4C(CNC(=O)c5c(F)cccc5Cl)[C@@H]4C3)nc2)c2c(C#N)cnn2c1.

What is the InChIKey of 2-chloro-N-[[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluorobenzamide?

The InChIKey is VIDJJDLOSSYPLY-NOTZXAQLSA-N. The full InChI is InChI=1S/C30H28ClFN6O3/c1-30(2,40)16-41-19-8-20(28-18(9-33)11-36-38(28)13-19)17-6-7-26(34-10-17)37-14-22-21(23(22)15-37)12-35-29(39)27-24(31)4-3-5-25(27)32/h3-8,10-11,13,21-23,40H,12,14-16H2,1-2H3,(H,35,39)/t21?,22-,23+.

What are the key properties of 2-chloro-N-[[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluorobenzamide?

2-chloro-N-[[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluorobenzamide has a molecular weight of 575.04 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluorobenzamide is sourced from PubChem (CID 164818267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).