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

C31H31FN6 — CID 163709627

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

2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 163709627) has the molecular formula C31H31FN6 and a molecular weight of 506.63 g/mol. Its IUPAC name is 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
• PubChem CID: 163709627
• Molecular Formula: C31H31FN6
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.26
• IUPAC Name: 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
• SMILES: CCCN1CCC(Cn2ccc3c(-c4ccc(C#N)c(F)c4)c(-c4ccc5c(cnn5C)c4)ncc32)CC1
• InChI: InChI=1S/C31H31FN6/c1-3-11-37-12-8-21(9-13-37)20-38-14-10-26-29(38)19-34-31(23-6-7-28-25(15-23)18-35-36(28)2)30(26)22-4-5-24(17-33)27(32)16-22/h4-7,10,14-16,18-19,21H,3,8-9,11-13,20H2,1-2H3
• InChIKey: KIBBWCQRPJQYQD-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 62.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 163709627) is 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

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

The canonical SMILES for 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is CCCN1CCC(Cn2ccc3c(-c4ccc(C#N)c(F)c4)c(-c4ccc5c(cnn5C)c4)ncc32)CC1.

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

The InChIKey is KIBBWCQRPJQYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6/c1-3-11-37-12-8-21(9-13-37)20-38-14-10-26-29(38)19-34-31(23-6-7-28-25(15-23)18-35-36(28)2)30(26)22-4-5-24(17-33)27(32)16-22/h4-7,10,14-16,18-19,21H,3,8-9,11-13,20H2,1-2H3.

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

2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 506.63 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 163709627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).