(2S,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide

C21H19ClF4N6O3S — CID 145136356

IUPAC(2S,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1CC[C@@H](C(=O)NCc2cn(-c3cnc(C(F)(F)F)nc3)nc2Cl)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H19ClF4N6O3S/c1-12-2-7-17(32(12)36(34,35)16-5-3-14(23)4-6-16)19(33)27-8-13-11-31(30-18(13)22)15-9-28-20(29-10-15)21(24,25)26/h3-6,9-12,17H,2,7-8H2,1H3,(H,27,33)/t12-,17-/m0/s1
InChIKeyNZBJOSRSCXIBSE-SJCJKPOMSA-N
MW546.93 g/mol
LogP3.33
Rot. Bonds6

About (2S,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide

(2S,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (PubChem CID 145136356) has the molecular formula C21H19ClF4N6O3S and a molecular weight of 546.93 g/mol. Its IUPAC name is (2S,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
PubChem CID145136356
Molecular FormulaC21H19ClF4N6O3S
Molecular Weight546.93 g/mol
Exact Mass546.09
IUPAC Name(2S,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1CC[C@@H](C(=O)NCc2cn(-c3cnc(C(F)(F)F)nc3)nc2Cl)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H19ClF4N6O3S/c1-12-2-7-17(32(12)36(34,35)16-5-3-14(23)4-6-16)19(33)27-8-13-11-31(30-18(13)22)15-9-28-20(29-10-15)21(24,25)26/h3-6,9-12,17H,2,7-8H2,1H3,(H,27,33)/t12-,17-/m0/s1
InChIKeyNZBJOSRSCXIBSE-SJCJKPOMSA-N
XLogP3.33
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.93
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 145136340
acetylene;(2S,5S)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 145136630
(2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 134257476
acetylene;N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine
CID 145136512
(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 139564017
(1S,3S,5R,6S)-2-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 137409431
(4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 139443833
4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide
CID 122514897
(2S,4R,5S)-N-[[2-cyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122489374
N-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122514907
4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122514814
(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 134257470

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (CID 145136356) is (2S,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is C[C@H]1CC[C@@H](C(=O)NCc2cn(-c3cnc(C(F)(F)F)nc3)nc2Cl)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The InChIKey is NZBJOSRSCXIBSE-SJCJKPOMSA-N. The full InChI is InChI=1S/C21H19ClF4N6O3S/c1-12-2-7-17(32(12)36(34,35)16-5-3-14(23)4-6-16)19(33)27-8-13-11-31(30-18(13)22)15-9-28-20(29-10-15)21(24,25)26/h3-6,9-12,17H,2,7-8H2,1H3,(H,27,33)/t12-,17-/m0/s1.
What are the key properties of (2S,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
(2S,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide has a molecular weight of 546.93 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 145136356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).