2-[4-[2-(8-chloro-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetonitrile

C25H27ClN6 — CID 137464085

About 2-[4-[2-(8-chloro-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetonitrile

2-[4-[2-(8-chloro-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetonitrile (PubChem CID 137464085) has the molecular formula C25H27ClN6 and a molecular weight of 446.99 g/mol. Its IUPAC name is 2-[4-[2-(8-chloro-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-(8-chloro-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetonitrile
• PubChem CID: 137464085
• Molecular Formula: C25H27ClN6
• Molecular Weight: 446.99 g/mol
• Exact Mass: 446.20
• IUPAC Name: 2-[4-[2-(8-chloro-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetonitrile
• SMILES: Cc1c(-c2[nH]c3ccc(C4CCN(CC#N)CC4)cc3c2C(C)C)cn2cnnc2c1Cl
• InChI: InChI=1S/C25H27ClN6/c1-15(2)22-19-12-18(17-6-9-31(10-7-17)11-8-27)4-5-21(19)29-24(22)20-13-32-14-28-30-25(32)23(26)16(20)3/h4-5,12-15,17,29H,6-7,9-11H2,1-3H3
• InChIKey: IHMXUEHFSXHFAB-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 73.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.99
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(8-chloro-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetonitrile?

The IUPAC name of 2-[4-[2-(8-chloro-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetonitrile (CID 137464085) is 2-[4-[2-(8-chloro-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetonitrile.

What is the SMILES notation for 2-[4-[2-(8-chloro-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetonitrile?

The canonical SMILES for 2-[4-[2-(8-chloro-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetonitrile is Cc1c(-c2[nH]c3ccc(C4CCN(CC#N)CC4)cc3c2C(C)C)cn2cnnc2c1Cl.

What is the InChIKey of 2-[4-[2-(8-chloro-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetonitrile?

The InChIKey is IHMXUEHFSXHFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6/c1-15(2)22-19-12-18(17-6-9-31(10-7-17)11-8-27)4-5-21(19)29-24(22)20-13-32-14-28-30-25(32)23(26)16(20)3/h4-5,12-15,17,29H,6-7,9-11H2,1-3H3.

What are the key properties of 2-[4-[2-(8-chloro-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetonitrile?

2-[4-[2-(8-chloro-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetonitrile has a molecular weight of 446.99 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(8-chloro-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetonitrile is sourced from PubChem (CID 137464085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).