(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide

C27H22F7N5O3S — CID 46945410

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(N2C[C@H](S(=O)(=O)c3ccc(F)cc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)n(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C27H22F7N5O3S/c1-15-10-23(39(37-15)18-5-2-16(3-6-18)26(29,30)31)38-13-19(12-21(38)24(40)36-25(14-35)8-9-25)43(41,42)22-7-4-17(28)11-20(22)27(32,33)34/h2-7,10-11,19,21H,8-9,12-13H2,1H3,(H,36,40)/t19-,21+/m1/s1
InChIKeyYFIWJGMOPHYNJC-CTNGQTDRSA-N
MW629.56 g/mol
LogP4.95
Rot. Bonds6

About (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide

(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide (PubChem CID 46945410) has the molecular formula C27H22F7N5O3S and a molecular weight of 629.56 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide
PubChem CID46945410
Molecular FormulaC27H22F7N5O3S
Molecular Weight629.56 g/mol
Exact Mass629.13
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(N2C[C@H](S(=O)(=O)c3ccc(F)cc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)n(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C27H22F7N5O3S/c1-15-10-23(39(37-15)18-5-2-16(3-6-18)26(29,30)31)38-13-19(12-21(38)24(40)36-25(14-35)8-9-25)43(41,42)22-7-4-17(28)11-20(22)27(32,33)34/h2-7,10-11,19,21H,8-9,12-13H2,1H3,(H,36,40)/t19-,21+/m1/s1
InChIKeyYFIWJGMOPHYNJC-CTNGQTDRSA-N
XLogP4.95
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.56
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide (CID 46945410) is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide is Cc1cc(N2C[C@H](S(=O)(=O)c3ccc(F)cc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)n(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is YFIWJGMOPHYNJC-CTNGQTDRSA-N. The full InChI is InChI=1S/C27H22F7N5O3S/c1-15-10-23(39(37-15)18-5-2-16(3-6-18)26(29,30)31)38-13-19(12-21(38)24(40)36-25(14-35)8-9-25)43(41,42)22-7-4-17(28)11-20(22)27(32,33)34/h2-7,10-11,19,21H,8-9,12-13H2,1H3,(H,36,40)/t19-,21+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 629.56 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46945410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).