N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-5-fluoro-2-methylbenzamide

C30H31FN6O3 — CID 134435011

About N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-5-fluoro-2-methylbenzamide

N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-5-fluoro-2-methylbenzamide (PubChem CID 134435011) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-5-fluoro-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-5-fluoro-2-methylbenzamide
• PubChem CID: 134435011
• Molecular Formula: C30H31FN6O3
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.24
• IUPAC Name: N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-5-fluoro-2-methylbenzamide
• SMILES: Cc1ccc(F)cc1C(=O)N[C@@]1(C)CCN(c2ccc(-c3cc(OCC(C)(C)O)cn4ncc(C#N)c34)cn2)C1
• InChI: InChI=1S/C30H31FN6O3/c1-19-5-7-22(31)11-24(19)28(38)35-30(4)9-10-36(17-30)26-8-6-20(14-33-26)25-12-23(40-18-29(2,3)39)16-37-27(25)21(13-32)15-34-37/h5-8,11-12,14-16,39H,9-10,17-18H2,1-4H3,(H,35,38)/t30-/m0/s1
• InChIKey: RVVDGSDKAGJBET-PMERELPUSA-N
• XLogP: 4.26
• TPSA: 115.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-5-fluoro-2-methylbenzamide?

The IUPAC name of N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-5-fluoro-2-methylbenzamide (CID 134435011) is N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-5-fluoro-2-methylbenzamide.

What is the SMILES notation for N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-5-fluoro-2-methylbenzamide?

The canonical SMILES for N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-5-fluoro-2-methylbenzamide is Cc1ccc(F)cc1C(=O)N[C@@]1(C)CCN(c2ccc(-c3cc(OCC(C)(C)O)cn4ncc(C#N)c34)cn2)C1.

What is the InChIKey of N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-5-fluoro-2-methylbenzamide?

The InChIKey is RVVDGSDKAGJBET-PMERELPUSA-N. The full InChI is InChI=1S/C30H31FN6O3/c1-19-5-7-22(31)11-24(19)28(38)35-30(4)9-10-36(17-30)26-8-6-20(14-33-26)25-12-23(40-18-29(2,3)39)16-37-27(25)21(13-32)15-34-37/h5-8,11-12,14-16,39H,9-10,17-18H2,1-4H3,(H,35,38)/t30-/m0/s1.

What are the key properties of N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-5-fluoro-2-methylbenzamide?

N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-5-fluoro-2-methylbenzamide has a molecular weight of 542.62 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-5-fluoro-2-methylbenzamide is sourced from PubChem (CID 134435011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).