N-[[2-(cyclopentylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C28H29F4N5O3S — CID 77193867

IUPACN-[[2-(cyclopentylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(NC2CCCC2)n1)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H29F4N5O3S/c29-20-11-13-23(14-12-20)41(39,40)37-15-3-6-25(37)26(38)33-17-22-16-24(18-7-9-19(10-8-18)28(30,31)32)36-27(35-22)34-21-4-1-2-5-21/h7-14,16,21,25H,1-6,15,17H2,(H,33,38)(H,34,35,36)
InChIKeyWGOSQXKWVLVEDG-UHFFFAOYSA-N
MW591.63 g/mol
LogP5.13
Rot. Bonds8

About N-[[2-(cyclopentylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

N-[[2-(cyclopentylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 77193867) has the molecular formula C28H29F4N5O3S and a molecular weight of 591.63 g/mol. Its IUPAC name is N-[[2-(cyclopentylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(cyclopentylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID77193867
Molecular FormulaC28H29F4N5O3S
Molecular Weight591.63 g/mol
Exact Mass591.19
IUPAC NameN-[[2-(cyclopentylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(NC2CCCC2)n1)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H29F4N5O3S/c29-20-11-13-23(14-12-20)41(39,40)37-15-3-6-25(37)26(38)33-17-22-16-24(18-7-9-19(10-8-18)28(30,31)32)36-27(35-22)34-21-4-1-2-5-21/h7-14,16,21,25H,1-6,15,17H2,(H,33,38)(H,34,35,36)
InChIKeyWGOSQXKWVLVEDG-UHFFFAOYSA-N
XLogP5.13
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[2-(cyclopentylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

3-[2-(cyclopropylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 157342821
N-[[6-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 77451411
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 66832261
1-(4-fluorophenyl)sulfonyl-N-[[2-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 66832266
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
CID 162068829
(2S)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 139564098
1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 123710348
1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 75298521
(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 66832788
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 122685874
(2S)-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 66832936
(2S)-N-[[6-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 66832690

Frequently Asked Questions

What is the IUPAC name of N-[[2-(cyclopentylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[2-(cyclopentylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 77193867) is N-[[2-(cyclopentylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[2-(cyclopentylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[2-(cyclopentylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(NC2CCCC2)n1)C1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[2-(cyclopentylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is WGOSQXKWVLVEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N5O3S/c29-20-11-13-23(14-12-20)41(39,40)37-15-3-6-25(37)26(38)33-17-22-16-24(18-7-9-19(10-8-18)28(30,31)32)36-27(35-22)34-21-4-1-2-5-21/h7-14,16,21,25H,1-6,15,17H2,(H,33,38)(H,34,35,36).
What are the key properties of N-[[2-(cyclopentylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-[[2-(cyclopentylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 591.63 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(cyclopentylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 77193867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).