6-chloro-1-(cyclopropylmethyl)-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile

C20H18ClF3N4 — CID 158214745

About 6-chloro-1-(cyclopropylmethyl)-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile

6-chloro-1-(cyclopropylmethyl)-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile (PubChem CID 158214745) has the molecular formula C20H18ClF3N4 and a molecular weight of 406.84 g/mol. Its IUPAC name is 6-chloro-1-(cyclopropylmethyl)-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-1-(cyclopropylmethyl)-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile
• PubChem CID: 158214745
• Molecular Formula: C20H18ClF3N4
• Molecular Weight: 406.84 g/mol
• Exact Mass: 406.12
• IUPAC Name: 6-chloro-1-(cyclopropylmethyl)-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile
• SMILES: C[C@H](N1C=CC=NC1c1c(C#N)c2ccc(Cl)cc2n1CC1CC1)C(F)(F)F
• InChI: InChI=1S/C20H18ClF3N4/c1-12(20(22,23)24)27-8-2-7-26-19(27)18-16(10-25)15-6-5-14(21)9-17(15)28(18)11-13-3-4-13/h2,5-9,12-13,19H,3-4,11H2,1H3/t12-,19?/m0/s1
• InChIKey: GCMXEMGFSUMJLD-HSLMYDHPSA-N
• XLogP: 5.43
• TPSA: 44.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.84
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6-chloro-1-(cyclopropylmethyl)-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile (CID 158214745) is 6-chloro-1-(cyclopropylmethyl)-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile.

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

The canonical SMILES for 6-chloro-1-(cyclopropylmethyl)-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile is C[C@H](N1C=CC=NC1c1c(C#N)c2ccc(Cl)cc2n1CC1CC1)C(F)(F)F.

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

The InChIKey is GCMXEMGFSUMJLD-HSLMYDHPSA-N. The full InChI is InChI=1S/C20H18ClF3N4/c1-12(20(22,23)24)27-8-2-7-26-19(27)18-16(10-25)15-6-5-14(21)9-17(15)28(18)11-13-3-4-13/h2,5-9,12-13,19H,3-4,11H2,1H3/t12-,19?/m0/s1.

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

6-chloro-1-(cyclopropylmethyl)-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile has a molecular weight of 406.84 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(cyclopropylmethyl)-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile is sourced from PubChem (CID 158214745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).