6-chloro-1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]indole-3-carbonitrile

C21H21ClF2N4 — CID 141298506

About 6-chloro-1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]indole-3-carbonitrile

6-chloro-1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]indole-3-carbonitrile (PubChem CID 141298506) has the molecular formula C21H21ClF2N4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 6-chloro-1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]indole-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]indole-3-carbonitrile
• PubChem CID: 141298506
• Molecular Formula: C21H21ClF2N4
• Molecular Weight: 402.88 g/mol
• Exact Mass: 402.14
• IUPAC Name: 6-chloro-1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]indole-3-carbonitrile
• SMILES: N#Cc1c(C2N=CC=CN2C(CF)CF)n(C2CCCC2)c2cc(Cl)ccc12
• InChI: InChI=1S/C21H21ClF2N4/c22-14-6-7-17-18(13-25)20(28(19(17)10-14)15-4-1-2-5-15)21-26-8-3-9-27(21)16(11-23)12-24/h3,6-10,15-16,21H,1-2,4-5,11-12H2
• InChIKey: BOTPHEGRPAAVGS-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 44.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.88
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]indole-3-carbonitrile?

The IUPAC name of 6-chloro-1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]indole-3-carbonitrile (CID 141298506) is 6-chloro-1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]indole-3-carbonitrile.

What is the SMILES notation for 6-chloro-1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]indole-3-carbonitrile?

The canonical SMILES for 6-chloro-1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]indole-3-carbonitrile is N#Cc1c(C2N=CC=CN2C(CF)CF)n(C2CCCC2)c2cc(Cl)ccc12.

What is the InChIKey of 6-chloro-1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]indole-3-carbonitrile?

The InChIKey is BOTPHEGRPAAVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4/c22-14-6-7-17-18(13-25)20(28(19(17)10-14)15-4-1-2-5-15)21-26-8-3-9-27(21)16(11-23)12-24/h3,6-10,15-16,21H,1-2,4-5,11-12H2.

What are the key properties of 6-chloro-1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]indole-3-carbonitrile?

6-chloro-1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]indole-3-carbonitrile has a molecular weight of 402.88 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]indole-3-carbonitrile is sourced from PubChem (CID 141298506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).