4-[[5-chloro-7-[2-[[6-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 162744883

IUPAC4-[[5-chloro-7-[2-[[6-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
SMILESN#CC1(Cn2ccc3cc(Cl)cc(-c4ccnc5cc(CN6C(O)C=C(Cl)N(CC(F)(F)F)C6O)sc45)c32)CCNCC1
InChIInChI=1S/C29H27Cl2F3N6O2S/c30-18-9-17-2-8-38(15-28(14-35)3-6-36-7-4-28)25(17)21(10-18)20-1-5-37-22-11-19(43-26(20)22)13-39-24(41)12-23(31)40(27(39)42)16-29(32,33)34/h1-2,5,8-12,24,27,36,41-42H,3-4,6-7,13,15-16H2
InChIKeyLRKARIMRCMIOSI-UHFFFAOYSA-N
MW651.54 g/mol
LogP5.82
Rot. Bonds6

About 4-[[5-chloro-7-[2-[[6-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-[[6-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 162744883) has the molecular formula C29H27Cl2F3N6O2S and a molecular weight of 651.54 g/mol. Its IUPAC name is 4-[[5-chloro-7-[2-[[6-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 Name4-[[5-chloro-7-[2-[[6-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 CID162744883
Molecular FormulaC29H27Cl2F3N6O2S
Molecular Weight651.54 g/mol
Exact Mass650.12
IUPAC Name4-[[5-chloro-7-[2-[[6-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
SMILESN#CC1(Cn2ccc3cc(Cl)cc(-c4ccnc5cc(CN6C(O)C=C(Cl)N(CC(F)(F)F)C6O)sc45)c32)CCNCC1
InChIInChI=1S/C29H27Cl2F3N6O2S/c30-18-9-17-2-8-38(15-28(14-35)3-6-36-7-4-28)25(17)21(10-18)20-1-5-37-22-11-19(43-26(20)22)13-39-24(41)12-23(31)40(27(39)42)16-29(32,33)34/h1-2,5,8-12,24,27,36,41-42H,3-4,6-7,13,15-16H2
InChIKeyLRKARIMRCMIOSI-UHFFFAOYSA-N
XLogP5.82
TPSA100.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.54
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-[[5-chloro-7-[2-[[6-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 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-[[6-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-[[6-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 162744883) is 4-[[5-chloro-7-[2-[[6-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-[[6-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-[[6-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=C(Cl)N(CC(F)(F)F)C6O)sc45)c32)CCNCC1.
What is the InChIKey of 4-[[5-chloro-7-[2-[[6-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 LRKARIMRCMIOSI-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)25(17)21(10-18)20-1-5-37-22-11-19(43-26(20)22)13-39-24(41)12-23(31)40(27(39)42)16-29(32,33)34/h1-2,5,8-12,24,27,36,41-42H,3-4,6-7,13,15-16H2.
What are the key properties of 4-[[5-chloro-7-[2-[[6-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-[[6-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-[[6-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 162744883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).