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

C29H28Cl2F2N6O2S — CID 162744896

About 4-[[5-chloro-7-[2-[[5-chloro-1-(2,2-difluoroethyl)-2,4-dihydroxy-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-1-(2,2-difluoroethyl)-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (PubChem CID 162744896) has the molecular formula C29H28Cl2F2N6O2S and a molecular weight of 633.55 g/mol. Its IUPAC name is 4-[[5-chloro-7-[2-[[5-chloro-1-(2,2-difluoroethyl)-2,4-dihydroxy-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-1-(2,2-difluoroethyl)-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
• PubChem CID: 162744896
• Molecular Formula: C29H28Cl2F2N6O2S
• Molecular Weight: 633.55 g/mol
• Exact Mass: 632.13
• IUPAC Name: 4-[[5-chloro-7-[2-[[5-chloro-1-(2,2-difluoroethyl)-2,4-dihydroxy-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)C6O)sc45)c32)CCNCC1
• InChI: InChI=1S/C29H28Cl2F2N6O2S/c30-18-9-17-2-8-37(16-29(15-34)3-6-35-7-4-29)25(17)21(10-18)20-1-5-36-23-11-19(42-26(20)23)12-39-27(40)22(31)13-38(28(39)41)14-24(32)33/h1-2,5,8-11,13,24,27-28,35,40-41H,3-4,6-7,12,14,16H2
• InChIKey: BIFLFWHUCBBTAR-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 100.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.55
LogP ≤ 5	5.52
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-1-(2,2-difluoroethyl)-2,4-dihydroxy-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-1-(2,2-difluoroethyl)-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (CID 162744896) is 4-[[5-chloro-7-[2-[[5-chloro-1-(2,2-difluoroethyl)-2,4-dihydroxy-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-1-(2,2-difluoroethyl)-2,4-dihydroxy-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-1-(2,2-difluoroethyl)-2,4-dihydroxy-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)C6O)sc45)c32)CCNCC1.

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

The InChIKey is BIFLFWHUCBBTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2F2N6O2S/c30-18-9-17-2-8-37(16-29(15-34)3-6-35-7-4-29)25(17)21(10-18)20-1-5-36-23-11-19(42-26(20)23)12-39-27(40)22(31)13-38(28(39)41)14-24(32)33/h1-2,5,8-11,13,24,27-28,35,40-41H,3-4,6-7,12,14,16H2.

What are the key properties of 4-[[5-chloro-7-[2-[[5-chloro-1-(2,2-difluoroethyl)-2,4-dihydroxy-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-1-(2,2-difluoroethyl)-2,4-dihydroxy-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 633.55 g/mol, XLogP of 5.52, 7 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-1-(2,2-difluoroethyl)-2,4-dihydroxy-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 162744896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).