1-cyclopentyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3,5-dicarbonitrile

C22H20F3N5 — CID 141298763

About 1-cyclopentyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3,5-dicarbonitrile

1-cyclopentyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3,5-dicarbonitrile (PubChem CID 141298763) has the molecular formula C22H20F3N5 and a molecular weight of 411.43 g/mol. Its IUPAC name is 1-cyclopentyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 1-cyclopentyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3,5-dicarbonitrile
• PubChem CID: 141298763
• Molecular Formula: C22H20F3N5
• Molecular Weight: 411.43 g/mol
• Exact Mass: 411.17
• IUPAC Name: 1-cyclopentyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3,5-dicarbonitrile
• SMILES: C[C@H](N1C=CC=NC1c1c(C#N)c2cc(C#N)ccc2n1C1CCCC1)C(F)(F)F
• InChI: InChI=1S/C22H20F3N5/c1-14(22(23,24)25)29-10-4-9-28-21(29)20-18(13-27)17-11-15(12-26)7-8-19(17)30(20)16-5-2-3-6-16/h4,7-11,14,16,21H,2-3,5-6H2,1H3/t14-,21?/m0/s1
• InChIKey: QZPMSMMPLJICKB-YXWRBFHGSA-N
• XLogP: 5.35
• TPSA: 68.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.43
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3,5-dicarbonitrile?

The IUPAC name of 1-cyclopentyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3,5-dicarbonitrile (CID 141298763) is 1-cyclopentyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3,5-dicarbonitrile.

What is the SMILES notation for 1-cyclopentyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3,5-dicarbonitrile?

The canonical SMILES for 1-cyclopentyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3,5-dicarbonitrile is C[C@H](N1C=CC=NC1c1c(C#N)c2cc(C#N)ccc2n1C1CCCC1)C(F)(F)F.

What is the InChIKey of 1-cyclopentyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3,5-dicarbonitrile?

The InChIKey is QZPMSMMPLJICKB-YXWRBFHGSA-N. The full InChI is InChI=1S/C22H20F3N5/c1-14(22(23,24)25)29-10-4-9-28-21(29)20-18(13-27)17-11-15(12-26)7-8-19(17)30(20)16-5-2-3-6-16/h4,7-11,14,16,21H,2-3,5-6H2,1H3/t14-,21?/m0/s1.

What are the key properties of 1-cyclopentyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3,5-dicarbonitrile?

1-cyclopentyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3,5-dicarbonitrile has a molecular weight of 411.43 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3,5-dicarbonitrile is sourced from PubChem (CID 141298763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).