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

C28H27ClF3N7O2S — CID 162744889

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

4-[[5-chloro-7-[2-[[3,5-dihydroxy-2-(2,2,2-trifluoroethyl)-3,5-dihydro-1,2,4-triazin-4-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (PubChem CID 162744889) has the molecular formula C28H27ClF3N7O2S and a molecular weight of 618.09 g/mol. Its IUPAC name is 4-[[5-chloro-7-[2-[[3,5-dihydroxy-2-(2,2,2-trifluoroethyl)-3,5-dihydro-1,2,4-triazin-4-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-[[3,5-dihydroxy-2-(2,2,2-trifluoroethyl)-3,5-dihydro-1,2,4-triazin-4-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
• PubChem CID: 162744889
• Molecular Formula: C28H27ClF3N7O2S
• Molecular Weight: 618.09 g/mol
• Exact Mass: 617.16
• IUPAC Name: 4-[[5-chloro-7-[2-[[3,5-dihydroxy-2-(2,2,2-trifluoroethyl)-3,5-dihydro-1,2,4-triazin-4-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=NN(CC(F)(F)F)C6O)sc45)c32)CCNCC1
• InChI: InChI=1S/C28H27ClF3N7O2S/c29-18-9-17-2-8-37(15-27(14-33)3-6-34-7-4-27)24(17)21(10-18)20-1-5-35-22-11-19(42-25(20)22)13-38-23(40)12-36-39(26(38)41)16-28(30,31)32/h1-2,5,8-12,23,26,34,40-41H,3-4,6-7,13,15-16H2
• InChIKey: UVHOWKVYGHVHEI-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 112.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.09
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-7-[2-[[3,5-dihydroxy-2-(2,2,2-trifluoroethyl)-3,5-dihydro-1,2,4-triazin-4-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-[[3,5-dihydroxy-2-(2,2,2-trifluoroethyl)-3,5-dihydro-1,2,4-triazin-4-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (CID 162744889) is 4-[[5-chloro-7-[2-[[3,5-dihydroxy-2-(2,2,2-trifluoroethyl)-3,5-dihydro-1,2,4-triazin-4-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-[[3,5-dihydroxy-2-(2,2,2-trifluoroethyl)-3,5-dihydro-1,2,4-triazin-4-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-[[3,5-dihydroxy-2-(2,2,2-trifluoroethyl)-3,5-dihydro-1,2,4-triazin-4-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=NN(CC(F)(F)F)C6O)sc45)c32)CCNCC1.

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

The InChIKey is UVHOWKVYGHVHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N7O2S/c29-18-9-17-2-8-37(15-27(14-33)3-6-34-7-4-27)24(17)21(10-18)20-1-5-35-22-11-19(42-25(20)22)13-38-23(40)12-36-39(26(38)41)16-28(30,31)32/h1-2,5,8-12,23,26,34,40-41H,3-4,6-7,13,15-16H2.

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

4-[[5-chloro-7-[2-[[3,5-dihydroxy-2-(2,2,2-trifluoroethyl)-3,5-dihydro-1,2,4-triazin-4-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile has a molecular weight of 618.09 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-7-[2-[[3,5-dihydroxy-2-(2,2,2-trifluoroethyl)-3,5-dihydro-1,2,4-triazin-4-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 162744889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).