(2S,4R)-4-[4-(2-aminopyrimidin-5-yl)-2-methylphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

C25H25F3N6O4S — CID 130366294

IUPAC(2S,4R)-4-[4-(2-aminopyrimidin-5-yl)-2-methylphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCc1cc(-c2cnc(N)nc2)ccc1S(=O)(=O)[C@@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)C2(C(F)(F)F)CC2)C1
InChIInChI=1S/C25H25F3N6O4S/c1-14-8-15(16-10-31-22(30)32-11-16)2-3-19(14)39(37,38)17-9-18(20(35)33-23(13-29)4-5-23)34(12-17)21(36)24(6-7-24)25(26,27)28/h2-3,8,10-11,17-18H,4-7,9,12H2,1H3,(H,33,35)(H2,30,31,32)/t17-,18+/m1/s1
InChIKeyPKRNQCROFQHPLB-MSOLQXFVSA-N
MW562.57 g/mol
LogP2.29
Rot. Bonds6

About (2S,4R)-4-[4-(2-aminopyrimidin-5-yl)-2-methylphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[4-(2-aminopyrimidin-5-yl)-2-methylphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 130366294) has the molecular formula C25H25F3N6O4S and a molecular weight of 562.57 g/mol. Its IUPAC name is (2S,4R)-4-[4-(2-aminopyrimidin-5-yl)-2-methylphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[4-(2-aminopyrimidin-5-yl)-2-methylphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID130366294
Molecular FormulaC25H25F3N6O4S
Molecular Weight562.57 g/mol
Exact Mass562.16
IUPAC Name(2S,4R)-4-[4-(2-aminopyrimidin-5-yl)-2-methylphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCc1cc(-c2cnc(N)nc2)ccc1S(=O)(=O)[C@@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)C2(C(F)(F)F)CC2)C1
InChIInChI=1S/C25H25F3N6O4S/c1-14-8-15(16-10-31-22(30)32-11-16)2-3-19(14)39(37,38)17-9-18(20(35)33-23(13-29)4-5-23)34(12-17)21(36)24(6-7-24)25(26,27)28/h2-3,8,10-11,17-18H,4-7,9,12H2,1H3,(H,33,35)(H2,30,31,32)/t17-,18+/m1/s1
InChIKeyPKRNQCROFQHPLB-MSOLQXFVSA-N
XLogP2.29
TPSA159.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.57
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-4-[4-(2-aminopyrimidin-5-yl)-2-methylphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335637
(2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-2-carboxamide
CID 57335639
(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N,N-diethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335640
(2S,4S)-N-(1-cyanocyclopropyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335775
US10689339, Example 62
CID 130366296
US10689339, Example 51
CID 130366538
US10689339, Example 39
CID 130366586
(2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335642
(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335771
(2S,4S)-N-(cyanomethyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335772
(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335914
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 59543651

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-(2-aminopyrimidin-5-yl)-2-methylphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[4-(2-aminopyrimidin-5-yl)-2-methylphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 130366294) is (2S,4R)-4-[4-(2-aminopyrimidin-5-yl)-2-methylphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[4-(2-aminopyrimidin-5-yl)-2-methylphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[4-(2-aminopyrimidin-5-yl)-2-methylphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is Cc1cc(-c2cnc(N)nc2)ccc1S(=O)(=O)[C@@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)C2(C(F)(F)F)CC2)C1.
What is the InChIKey of (2S,4R)-4-[4-(2-aminopyrimidin-5-yl)-2-methylphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is PKRNQCROFQHPLB-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H25F3N6O4S/c1-14-8-15(16-10-31-22(30)32-11-16)2-3-19(14)39(37,38)17-9-18(20(35)33-23(13-29)4-5-23)34(12-17)21(36)24(6-7-24)25(26,27)28/h2-3,8,10-11,17-18H,4-7,9,12H2,1H3,(H,33,35)(H2,30,31,32)/t17-,18+/m1/s1.
What are the key properties of (2S,4R)-4-[4-(2-aminopyrimidin-5-yl)-2-methylphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[4-(2-aminopyrimidin-5-yl)-2-methylphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 562.57 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-(2-aminopyrimidin-5-yl)-2-methylphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130366294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).