4-chloro-1-(cyclopenta-1,4-dien-1-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C29H26ClF3N6S — CID 158429720

About 4-chloro-1-(cyclopenta-1,4-dien-1-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

4-chloro-1-(cyclopenta-1,4-dien-1-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 158429720) has the molecular formula C29H26ClF3N6S and a molecular weight of 583.08 g/mol. Its IUPAC name is 4-chloro-1-(cyclopenta-1,4-dien-1-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-chloro-1-(cyclopenta-1,4-dien-1-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 158429720
• Molecular Formula: C29H26ClF3N6S
• Molecular Weight: 583.08 g/mol
• Exact Mass: 582.16
• IUPAC Name: 4-chloro-1-(cyclopenta-1,4-dien-1-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: N#Cc1cc2c(Cl)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1CC1=CCC=C1
• InChI: InChI=1S/C29H26ClF3N6S/c30-26-19(5-6-25-23(26)11-21(14-34)39(25)15-18-3-1-2-4-18)16-38-9-7-20(8-10-38)37-27-24-12-22(13-29(31,32)33)40-28(24)36-17-35-27/h1,3-6,11-12,17,20H,2,7-10,13,15-16H2,(H,35,36,37)
• InChIKey: KSYZLSQEDMTARB-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 69.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.08
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(cyclopenta-1,4-dien-1-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The IUPAC name of 4-chloro-1-(cyclopenta-1,4-dien-1-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 158429720) is 4-chloro-1-(cyclopenta-1,4-dien-1-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

What is the SMILES notation for 4-chloro-1-(cyclopenta-1,4-dien-1-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The canonical SMILES for 4-chloro-1-(cyclopenta-1,4-dien-1-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is N#Cc1cc2c(Cl)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1CC1=CCC=C1.

What is the InChIKey of 4-chloro-1-(cyclopenta-1,4-dien-1-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The InChIKey is KSYZLSQEDMTARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N6S/c30-26-19(5-6-25-23(26)11-21(14-34)39(25)15-18-3-1-2-4-18)16-38-9-7-20(8-10-38)37-27-24-12-22(13-29(31,32)33)40-28(24)36-17-35-27/h1,3-6,11-12,17,20H,2,7-10,13,15-16H2,(H,35,36,37).

What are the key properties of 4-chloro-1-(cyclopenta-1,4-dien-1-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

4-chloro-1-(cyclopenta-1,4-dien-1-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 583.08 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-(cyclopenta-1,4-dien-1-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 158429720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).