2-fluoro-4-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

C30H29FN6O — CID 135381331

About 2-fluoro-4-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

2-fluoro-4-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 135381331) has the molecular formula C30H29FN6O and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-fluoro-4-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-fluoro-4-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
• PubChem CID: 135381331
• Molecular Formula: C30H29FN6O
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.24
• IUPAC Name: 2-fluoro-4-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
• SMILES: Cn1ncc2cc(-c3ncc4c(ccn4C[C@@H]4CCCN(CCO)C4)c3-c3ccc(C#N)c(F)c3)ccc21
• InChI: InChI=1S/C30H29FN6O/c1-35-27-7-6-22(13-24(27)16-34-35)30-29(21-4-5-23(15-32)26(31)14-21)25-8-10-37(28(25)17-33-30)19-20-3-2-9-36(18-20)11-12-38/h4-8,10,13-14,16-17,20,38H,2-3,9,11-12,18-19H2,1H3/t20-/m1/s1
• InChIKey: VNKPCHZXCCHLLX-HXUWFJFHSA-N
• XLogP: 4.97
• TPSA: 82.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?

The IUPAC name of 2-fluoro-4-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 135381331) is 2-fluoro-4-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

What is the SMILES notation for 2-fluoro-4-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?

The canonical SMILES for 2-fluoro-4-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is Cn1ncc2cc(-c3ncc4c(ccn4C[C@@H]4CCCN(CCO)C4)c3-c3ccc(C#N)c(F)c3)ccc21.

What is the InChIKey of 2-fluoro-4-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?

The InChIKey is VNKPCHZXCCHLLX-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H29FN6O/c1-35-27-7-6-22(13-24(27)16-34-35)30-29(21-4-5-23(15-32)26(31)14-21)25-8-10-37(28(25)17-33-30)19-20-3-2-9-36(18-20)11-12-38/h4-8,10,13-14,16-17,20,38H,2-3,9,11-12,18-19H2,1H3/t20-/m1/s1.

What are the key properties of 2-fluoro-4-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?

2-fluoro-4-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 508.60 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 135381331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).