4-[[5-chloro-7-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile

C29H24ClF3N6O2S — CID 162744878

About 4-[[5-chloro-7-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile

4-[[5-chloro-7-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (PubChem CID 162744878) has the molecular formula C29H24ClF3N6O2S and a molecular weight of 613.07 g/mol. Its IUPAC name is 4-[[5-chloro-7-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[[5-chloro-7-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
• PubChem CID: 162744878
• Molecular Formula: C29H24ClF3N6O2S
• Molecular Weight: 613.07 g/mol
• Exact Mass: 612.13
• IUPAC Name: 4-[[5-chloro-7-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
• SMILES: N#CC1(Cn2ccc3cc(Cl)cc(-c4ccnc5cc(Cn6c(=O)ccn(CC(F)(F)F)c6=O)sc45)c32)CCNCC1
• InChI: InChI=1S/C29H24ClF3N6O2S/c30-19-11-18-2-9-37(16-28(15-34)4-7-35-8-5-28)25(18)22(12-19)21-1-6-36-23-13-20(42-26(21)23)14-39-24(40)3-10-38(27(39)41)17-29(31,32)33/h1-3,6,9-13,35H,4-5,7-8,14,16-17H2
• InChIKey: DJHWPXANSGNWLS-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 97.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.07
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-7-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?

The IUPAC name of 4-[[5-chloro-7-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (CID 162744878) is 4-[[5-chloro-7-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile.

What is the SMILES notation for 4-[[5-chloro-7-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?

The canonical SMILES for 4-[[5-chloro-7-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile is N#CC1(Cn2ccc3cc(Cl)cc(-c4ccnc5cc(Cn6c(=O)ccn(CC(F)(F)F)c6=O)sc45)c32)CCNCC1.

What is the InChIKey of 4-[[5-chloro-7-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?

The InChIKey is DJHWPXANSGNWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF3N6O2S/c30-19-11-18-2-9-37(16-28(15-34)4-7-35-8-5-28)25(18)22(12-19)21-1-6-36-23-13-20(42-26(21)23)14-39-24(40)3-10-38(27(39)41)17-29(31,32)33/h1-3,6,9-13,35H,4-5,7-8,14,16-17H2.

What are the key properties of 4-[[5-chloro-7-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?

4-[[5-chloro-7-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile has a molecular weight of 613.07 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-7-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 162744878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).