4-[1-[[(3R)-1-ethylpiperidin-3-yl]methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile

C30H29FN6 — CID 142474890

About 4-[1-[[(3R)-1-ethylpiperidin-3-yl]methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile

4-[1-[[(3R)-1-ethylpiperidin-3-yl]methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile (PubChem CID 142474890) has the molecular formula C30H29FN6 and a molecular weight of 492.60 g/mol. Its IUPAC name is 4-[1-[[(3R)-1-ethylpiperidin-3-yl]methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[1-[[(3R)-1-ethylpiperidin-3-yl]methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile
• PubChem CID: 142474890
• Molecular Formula: C30H29FN6
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.24
• IUPAC Name: 4-[1-[[(3R)-1-ethylpiperidin-3-yl]methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile
• SMILES: CCN1CCC[C@@H](Cn2ccc3c(-c4ccc(C#N)c(F)c4)c(-c4ccc5c(cnn5C)c4)ncc32)C1
• InChI: InChI=1S/C30H29FN6/c1-3-36-11-4-5-20(18-36)19-37-12-10-25-28(37)17-33-30(22-8-9-27-24(13-22)16-34-35(27)2)29(25)21-6-7-23(15-32)26(31)14-21/h6-10,12-14,16-17,20H,3-5,11,18-19H2,1-2H3/t20-/m1/s1
• InChIKey: AUQPTMVPVHQXKL-HXUWFJFHSA-N
• XLogP: 6.00
• TPSA: 62.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[1-[[(3R)-1-ethylpiperidin-3-yl]methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile (CID 142474890) is 4-[1-[[(3R)-1-ethylpiperidin-3-yl]methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile.

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

The canonical SMILES for 4-[1-[[(3R)-1-ethylpiperidin-3-yl]methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile is CCN1CCC[C@@H](Cn2ccc3c(-c4ccc(C#N)c(F)c4)c(-c4ccc5c(cnn5C)c4)ncc32)C1.

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

The InChIKey is AUQPTMVPVHQXKL-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H29FN6/c1-3-36-11-4-5-20(18-36)19-37-12-10-25-28(37)17-33-30(22-8-9-27-24(13-22)16-34-35(27)2)29(25)21-6-7-23(15-32)26(31)14-21/h6-10,12-14,16-17,20H,3-5,11,18-19H2,1-2H3/t20-/m1/s1.

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

4-[1-[[(3R)-1-ethylpiperidin-3-yl]methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile has a molecular weight of 492.60 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[(3R)-1-ethylpiperidin-3-yl]methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 142474890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).