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

C20H19ClF2N4 — CID 141298716

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

6-chloro-1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]indole-3-carbonitrile (PubChem CID 141298716) has the molecular formula C20H19ClF2N4 and a molecular weight of 388.85 g/mol. Its IUPAC name is 6-chloro-1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]indole-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]indole-3-carbonitrile
• PubChem CID: 141298716
• Molecular Formula: C20H19ClF2N4
• Molecular Weight: 388.85 g/mol
• Exact Mass: 388.13
• IUPAC Name: 6-chloro-1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]indole-3-carbonitrile
• SMILES: N#Cc1c(C2N=CC=CN2C(CF)CF)n(C2CCC2)c2cc(Cl)ccc12
• InChI: InChI=1S/C20H19ClF2N4/c21-13-5-6-16-17(12-24)19(27(18(16)9-13)14-3-1-4-14)20-25-7-2-8-26(20)15(10-22)11-23/h2,5-9,14-15,20H,1,3-4,10-11H2
• InChIKey: NPWYAPVUMFFJKN-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 44.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.85
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6-chloro-1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]indole-3-carbonitrile (CID 141298716) is 6-chloro-1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]indole-3-carbonitrile.

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

The canonical SMILES for 6-chloro-1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]indole-3-carbonitrile is N#Cc1c(C2N=CC=CN2C(CF)CF)n(C2CCC2)c2cc(Cl)ccc12.

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

The InChIKey is NPWYAPVUMFFJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N4/c21-13-5-6-16-17(12-24)19(27(18(16)9-13)14-3-1-4-14)20-25-7-2-8-26(20)15(10-22)11-23/h2,5-9,14-15,20H,1,3-4,10-11H2.

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

6-chloro-1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]indole-3-carbonitrile has a molecular weight of 388.85 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]indole-3-carbonitrile is sourced from PubChem (CID 141298716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).