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

C24H23F3N4O4S2 — CID 130366216

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCc1ncc(-c2ccc(S(=O)(=O)[C@H]3CN[C@H](C(=O)N(C(=O)C4(C(F)(F)F)CC4)C4(C#N)CC4)C3)cc2)s1
InChIInChI=1S/C24H23F3N4O4S2/c1-14-29-12-19(36-14)15-2-4-16(5-3-15)37(34,35)17-10-18(30-11-17)20(32)31(22(13-28)6-7-22)21(33)23(8-9-23)24(25,26)27/h2-5,12,17-18,30H,6-11H2,1H3/t17-,18+/m1/s1
InChIKeyFBSNQBISWADUFW-MSOLQXFVSA-N
MW552.60 g/mol
LogP3.38
Rot. Bonds6

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

(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 130366216) has the molecular formula C24H23F3N4O4S2 and a molecular weight of 552.60 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID130366216
Molecular FormulaC24H23F3N4O4S2
Molecular Weight552.60 g/mol
Exact Mass552.11
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCc1ncc(-c2ccc(S(=O)(=O)[C@H]3CN[C@H](C(=O)N(C(=O)C4(C(F)(F)F)CC4)C4(C#N)CC4)C3)cc2)s1
InChIInChI=1S/C24H23F3N4O4S2/c1-14-29-12-19(36-14)15-2-4-16(5-3-15)37(34,35)17-10-18(30-11-17)20(32)31(22(13-28)6-7-22)21(33)23(8-9-23)24(25,26)27/h2-5,12,17-18,30H,6-11H2,1H3/t17-,18+/m1/s1
InChIKeyFBSNQBISWADUFW-MSOLQXFVSA-N
XLogP3.38
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.60
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

US10689339, Example 60
CID 130366219
US10689339, Example 63
CID 130366301
US10689339, Example 61
CID 130366509
US10689339, Example 49
CID 130366514
US10689339, Example 50
CID 130366573
US10689339, Example 48
CID 130366175
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 130366209
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 130366210
(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 130366339
N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 145754170
N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 145754174
N-(1-cyanocyclopropyl)-4-[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 145754177

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 130366216) is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is Cc1ncc(-c2ccc(S(=O)(=O)[C@H]3CN[C@H](C(=O)N(C(=O)C4(C(F)(F)F)CC4)C4(C#N)CC4)C3)cc2)s1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is FBSNQBISWADUFW-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H23F3N4O4S2/c1-14-29-12-19(36-14)15-2-4-16(5-3-15)37(34,35)17-10-18(30-11-17)20(32)31(22(13-28)6-7-22)21(33)23(8-9-23)24(25,26)27/h2-5,12,17-18,30H,6-11H2,1H3/t17-,18+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 552.60 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130366216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).