(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

C28H31F4N5O4S — CID 66832261

IUPAC(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
SMILESCC(C)C(CO)Nc1nc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C28H31F4N5O4S/c1-17(2)24(16-38)36-27-34-21(14-23(35-27)18-5-7-19(8-6-18)28(30,31)32)15-33-26(39)25-4-3-13-37(25)42(40,41)22-11-9-20(29)10-12-22/h5-12,14,17,24-25,38H,3-4,13,15-16H2,1-2H3,(H,33,39)(H,34,35,36)/t24?,25-/m0/s1
InChIKeyJHQQDJBANAQVHP-BBMPLOMVSA-N
MW609.65 g/mol
LogP4.20
Rot. Bonds10

About (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

(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 (PubChem CID 66832261) has the molecular formula C28H31F4N5O4S and a molecular weight of 609.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66832261
Molecular FormulaC28H31F4N5O4S
Molecular Weight609.65 g/mol
Exact Mass609.20
IUPAC Name(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
SMILESCC(C)C(CO)Nc1nc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C28H31F4N5O4S/c1-17(2)24(16-38)36-27-34-21(14-23(35-27)18-5-7-19(8-6-18)28(30,31)32)15-33-26(39)25-4-3-13-37(25)42(40,41)22-11-9-20(29)10-12-22/h5-12,14,17,24-25,38H,3-4,13,15-16H2,1-2H3,(H,33,39)(H,34,35,36)/t24?,25-/m0/s1
InChIKeyJHQQDJBANAQVHP-BBMPLOMVSA-N
XLogP4.20
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.65
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

N-[[2-(cyclopentylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 77193867
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
3-[2-(cyclopropylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 157342821
1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 123710348
(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
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)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 139564098
(2S)-N-[[6-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 66832690
N-[[6-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 77451411
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
CID 158245231
(2S)-1-(4-fluorophenyl)sulfonyl-N-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]pyrrolidine-2-carboxamide
CID 91283893

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C(CO)Nc1nc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of (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?
The InChIKey is JHQQDJBANAQVHP-BBMPLOMVSA-N. The full InChI is InChI=1S/C28H31F4N5O4S/c1-17(2)24(16-38)36-27-34-21(14-23(35-27)18-5-7-19(8-6-18)28(30,31)32)15-33-26(39)25-4-3-13-37(25)42(40,41)22-11-9-20(29)10-12-22/h5-12,14,17,24-25,38H,3-4,13,15-16H2,1-2H3,(H,33,39)(H,34,35,36)/t24?,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 609.65 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66832261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).