4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C30H29F3N8 — CID 140900850

About 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 140900850) has the molecular formula C30H29F3N8 and a molecular weight of 558.61 g/mol. Its IUPAC name is 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 140900850
• Molecular Formula: C30H29F3N8
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.25
• IUPAC Name: 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: Cc1c(CN2CCC(Nc3ncnc4cc(CC(F)(F)F)ccc34)CC2)ccc2c1cc(C#N)n2Cc1cn[nH]c1
• InChI: InChI=1S/C30H29F3N8/c1-19-22(3-5-28-26(19)11-24(13-34)41(28)16-21-14-37-38-15-21)17-40-8-6-23(7-9-40)39-29-25-4-2-20(12-30(31,32)33)10-27(25)35-18-36-29/h2-5,10-11,14-15,18,23H,6-9,12,16-17H2,1H3,(H,37,38)(H,35,36,39)
• InChIKey: XYOJWWRCLXFSOS-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 98.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The IUPAC name of 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 140900850) is 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

What is the SMILES notation for 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The canonical SMILES for 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is Cc1c(CN2CCC(Nc3ncnc4cc(CC(F)(F)F)ccc34)CC2)ccc2c1cc(C#N)n2Cc1cn[nH]c1.

What is the InChIKey of 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The InChIKey is XYOJWWRCLXFSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N8/c1-19-22(3-5-28-26(19)11-24(13-34)41(28)16-21-14-37-38-15-21)17-40-8-6-23(7-9-40)39-29-25-4-2-20(12-30(31,32)33)10-27(25)35-18-36-29/h2-5,10-11,14-15,18,23H,6-9,12,16-17H2,1H3,(H,37,38)(H,35,36,39).

What are the key properties of 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 558.61 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 140900850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).