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

C30H28ClF5N6O2S — CID 162744869

IUPAC4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
SMILESN#CC1(Cn2ccc3cc(Cl)cc(-c4ccnc5cc(CN6C(O)C(C(F)(F)F)=CN(CC(F)F)C6O)sc45)c32)CCNCC1
InChIInChI=1S/C30H28ClF5N6O2S/c31-18-9-17-2-8-40(16-29(15-37)3-6-38-7-4-29)25(17)21(10-18)20-1-5-39-23-11-19(45-26(20)23)12-42-27(43)22(30(34,35)36)13-41(28(42)44)14-24(32)33/h1-2,5,8-11,13,24,27-28,38,43-44H,3-4,6-7,12,14,16H2
InChIKeyCXGZZRJTGMTSPH-UHFFFAOYSA-N
MW667.10 g/mol
LogP5.89
Rot. Bonds7

About 4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-5-(trifluoromethyl)-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-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (PubChem CID 162744869) has the molecular formula C30H28ClF5N6O2S and a molecular weight of 667.10 g/mol. Its IUPAC name is 4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
PubChem CID162744869
Molecular FormulaC30H28ClF5N6O2S
Molecular Weight667.10 g/mol
Exact Mass666.16
IUPAC Name4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
SMILESN#CC1(Cn2ccc3cc(Cl)cc(-c4ccnc5cc(CN6C(O)C(C(F)(F)F)=CN(CC(F)F)C6O)sc45)c32)CCNCC1
InChIInChI=1S/C30H28ClF5N6O2S/c31-18-9-17-2-8-40(16-29(15-37)3-6-38-7-4-29)25(17)21(10-18)20-1-5-39-23-11-19(45-26(20)23)12-42-27(43)22(30(34,35)36)13-41(28(42)44)14-24(32)33/h1-2,5,8-11,13,24,27-28,38,43-44H,3-4,6-7,12,14,16H2
InChIKeyCXGZZRJTGMTSPH-UHFFFAOYSA-N
XLogP5.89
TPSA100.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.10
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-5-(trifluoromethyl)-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-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (CID 162744869) is 4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-5-(trifluoromethyl)-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-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-5-(trifluoromethyl)-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-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-5-(trifluoromethyl)-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(C(F)(F)F)=CN(CC(F)F)C6O)sc45)c32)CCNCC1.
What is the InChIKey of 4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?
The InChIKey is CXGZZRJTGMTSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF5N6O2S/c31-18-9-17-2-8-40(16-29(15-37)3-6-38-7-4-29)25(17)21(10-18)20-1-5-39-23-11-19(45-26(20)23)12-42-27(43)22(30(34,35)36)13-41(28(42)44)14-24(32)33/h1-2,5,8-11,13,24,27-28,38,43-44H,3-4,6-7,12,14,16H2.
What are the key properties of 4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-5-(trifluoromethyl)-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-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-5-(trifluoromethyl)-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 667.10 g/mol, XLogP of 5.89, 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-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-5-(trifluoromethyl)-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 162744869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).