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

C29H27Cl2F3N6O2S — CID 162744981

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

4-[[5-chloro-7-[2-[[5-chloro-2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (PubChem CID 162744981) has the molecular formula C29H27Cl2F3N6O2S and a molecular weight of 651.54 g/mol. Its IUPAC name is 4-[[5-chloro-7-[2-[[5-chloro-2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-2,4-dihydropyrimidin-3-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-[[5-chloro-2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
• PubChem CID: 162744981
• Molecular Formula: C29H27Cl2F3N6O2S
• Molecular Weight: 651.54 g/mol
• Exact Mass: 650.12
• IUPAC Name: 4-[[5-chloro-7-[2-[[5-chloro-2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-2,4-dihydropyrimidin-3-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)C(Cl)=CN(CC(F)(F)F)C6O)sc45)c32)CCNCC1
• InChI: InChI=1S/C29H27Cl2F3N6O2S/c30-18-9-17-2-8-38(15-28(14-35)3-6-36-7-4-28)24(17)21(10-18)20-1-5-37-23-11-19(43-25(20)23)12-40-26(41)22(31)13-39(27(40)42)16-29(32,33)34/h1-2,5,8-11,13,26-27,36,41-42H,3-4,6-7,12,15-16H2
• InChIKey: KSUHXXNEMNICQJ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 100.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.54
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-7-[2-[[5-chloro-2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-2,4-dihydropyrimidin-3-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-[[5-chloro-2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (CID 162744981) is 4-[[5-chloro-7-[2-[[5-chloro-2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-2,4-dihydropyrimidin-3-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-[[5-chloro-2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-2,4-dihydropyrimidin-3-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-[[5-chloro-2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-2,4-dihydropyrimidin-3-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)C(Cl)=CN(CC(F)(F)F)C6O)sc45)c32)CCNCC1.

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

The InChIKey is KSUHXXNEMNICQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2F3N6O2S/c30-18-9-17-2-8-38(15-28(14-35)3-6-36-7-4-28)24(17)21(10-18)20-1-5-37-23-11-19(43-25(20)23)12-40-26(41)22(31)13-39(27(40)42)16-29(32,33)34/h1-2,5,8-11,13,26-27,36,41-42H,3-4,6-7,12,15-16H2.

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

4-[[5-chloro-7-[2-[[5-chloro-2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile has a molecular weight of 651.54 g/mol, XLogP of 5.82, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-7-[2-[[5-chloro-2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 162744981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).