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

C24H23F3N6O4S — CID 130366586

IUPAC(2S,4R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(-c4cnc(N)nc4)cc3)CN2C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C24H23F3N6O4S/c25-24(26,27)23(7-8-23)20(35)33-12-17(9-18(33)19(34)32-22(13-28)5-6-22)38(36,37)16-3-1-14(2-4-16)15-10-30-21(29)31-11-15/h1-4,10-11,17-18H,5-9,12H2,(H,32,34)(H2,29,30,31)/t17-,18+/m1/s1
InChIKeyOLESMEXPWVYQCF-MSOLQXFVSA-N
MW548.55 g/mol
LogP1.98
Rot. Bonds6

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

(2S,4R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 130366586) has the molecular formula C24H23F3N6O4S and a molecular weight of 548.55 g/mol. Its IUPAC name is (2S,4R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID130366586
Molecular FormulaC24H23F3N6O4S
Molecular Weight548.55 g/mol
Exact Mass548.15
IUPAC Name(2S,4R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(-c4cnc(N)nc4)cc3)CN2C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C24H23F3N6O4S/c25-24(26,27)23(7-8-23)20(35)33-12-17(9-18(33)19(34)32-22(13-28)5-6-22)38(36,37)16-3-1-14(2-4-16)15-10-30-21(29)31-11-15/h1-4,10-11,17-18H,5-9,12H2,(H,32,34)(H2,29,30,31)/t17-,18+/m1/s1
InChIKeyOLESMEXPWVYQCF-MSOLQXFVSA-N
XLogP1.98
TPSA159.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.55
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 130366586) is (2S,4R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]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)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(-c4cnc(N)nc4)cc3)CN2C(=O)C2(C(F)(F)F)CC2)CC1.
What is the InChIKey of (2S,4R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is OLESMEXPWVYQCF-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H23F3N6O4S/c25-24(26,27)23(7-8-23)20(35)33-12-17(9-18(33)19(34)32-22(13-28)5-6-22)38(36,37)16-3-1-14(2-4-16)15-10-30-21(29)31-11-15/h1-4,10-11,17-18H,5-9,12H2,(H,32,34)(H2,29,30,31)/t17-,18+/m1/s1.
What are the key properties of (2S,4R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 548.55 g/mol, XLogP of 1.98, 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)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130366586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).