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

C30H27ClF6N6O2S — CID 162744856

IUPAC4-[[5-chloro-7-[2-[[2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-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)F)C6O)sc45)c32)CCNCC1
InChIInChI=1S/C30H27ClF6N6O2S/c31-18-9-17-2-8-41(15-28(14-38)3-6-39-7-4-28)24(17)21(10-18)20-1-5-40-23-11-19(46-25(20)23)12-43-26(44)22(30(35,36)37)13-42(27(43)45)16-29(32,33)34/h1-2,5,8-11,13,26-27,39,44-45H,3-4,6-7,12,15-16H2
InChIKeyRLVJWGULQBKPKV-UHFFFAOYSA-N
MW685.09 g/mol
LogP6.19
Rot. Bonds6

About 4-[[5-chloro-7-[2-[[2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-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-[[2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (PubChem CID 162744856) has the molecular formula C30H27ClF6N6O2S and a molecular weight of 685.09 g/mol. Its IUPAC name is 4-[[5-chloro-7-[2-[[2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-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-[[2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
PubChem CID162744856
Molecular FormulaC30H27ClF6N6O2S
Molecular Weight685.09 g/mol
Exact Mass684.15
IUPAC Name4-[[5-chloro-7-[2-[[2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-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)F)C6O)sc45)c32)CCNCC1
InChIInChI=1S/C30H27ClF6N6O2S/c31-18-9-17-2-8-41(15-28(14-38)3-6-39-7-4-28)24(17)21(10-18)20-1-5-40-23-11-19(46-25(20)23)12-43-26(44)22(30(35,36)37)13-42(27(43)45)16-29(32,33)34/h1-2,5,8-11,13,26-27,39,44-45H,3-4,6-7,12,15-16H2
InChIKeyRLVJWGULQBKPKV-UHFFFAOYSA-N
XLogP6.19
TPSA100.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.09
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-7-[2-[[2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-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-[[2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (CID 162744856) is 4-[[5-chloro-7-[2-[[2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-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-[[2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-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-[[2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-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)F)C6O)sc45)c32)CCNCC1.
What is the InChIKey of 4-[[5-chloro-7-[2-[[2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-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 RLVJWGULQBKPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF6N6O2S/c31-18-9-17-2-8-41(15-28(14-38)3-6-39-7-4-28)24(17)21(10-18)20-1-5-40-23-11-19(46-25(20)23)12-43-26(44)22(30(35,36)37)13-42(27(43)45)16-29(32,33)34/h1-2,5,8-11,13,26-27,39,44-45H,3-4,6-7,12,15-16H2.
What are the key properties of 4-[[5-chloro-7-[2-[[2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-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-[[2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-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 685.09 g/mol, XLogP of 6.19, 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-[[2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-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 162744856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).