(2S,4R)-4-(2-chloro-4-cyclobutyloxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

C24H25ClF3N3O5S — CID 130366360

IUPAC(2S,4R)-4-(2-chloro-4-cyclobutyloxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OC4CCC4)cc3Cl)CN2C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C24H25ClF3N3O5S/c25-17-10-15(36-14-2-1-3-14)4-5-19(17)37(34,35)16-11-18(20(32)30-22(13-29)6-7-22)31(12-16)21(33)23(8-9-23)24(26,27)28/h4-5,10,14,16,18H,1-3,6-9,11-12H2,(H,30,32)/t16-,18+/m1/s1
InChIKeyGRUGUZGVWHZXBF-AEFFLSMTSA-N
MW559.99 g/mol
LogP3.53
Rot. Bonds7

About (2S,4R)-4-(2-chloro-4-cyclobutyloxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

(2S,4R)-4-(2-chloro-4-cyclobutyloxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 130366360) has the molecular formula C24H25ClF3N3O5S and a molecular weight of 559.99 g/mol. Its IUPAC name is (2S,4R)-4-(2-chloro-4-cyclobutyloxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(2-chloro-4-cyclobutyloxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID130366360
Molecular FormulaC24H25ClF3N3O5S
Molecular Weight559.99 g/mol
Exact Mass559.12
IUPAC Name(2S,4R)-4-(2-chloro-4-cyclobutyloxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OC4CCC4)cc3Cl)CN2C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C24H25ClF3N3O5S/c25-17-10-15(36-14-2-1-3-14)4-5-19(17)37(34,35)16-11-18(20(32)30-22(13-29)6-7-22)31(12-16)21(33)23(8-9-23)24(26,27)28/h4-5,10,14,16,18H,1-3,6-9,11-12H2,(H,30,32)/t16-,18+/m1/s1
InChIKeyGRUGUZGVWHZXBF-AEFFLSMTSA-N
XLogP3.53
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.99
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-4-(2-chloro-4-cyclobutyloxyphenyl)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-(2-chloro-4-cyclobutyloxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(2-chloro-4-cyclobutyloxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 130366360) is (2S,4R)-4-(2-chloro-4-cyclobutyloxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(2-chloro-4-cyclobutyloxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(2-chloro-4-cyclobutyloxyphenyl)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(OC4CCC4)cc3Cl)CN2C(=O)C2(C(F)(F)F)CC2)CC1.
What is the InChIKey of (2S,4R)-4-(2-chloro-4-cyclobutyloxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is GRUGUZGVWHZXBF-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H25ClF3N3O5S/c25-17-10-15(36-14-2-1-3-14)4-5-19(17)37(34,35)16-11-18(20(32)30-22(13-29)6-7-22)31(12-16)21(33)23(8-9-23)24(26,27)28/h4-5,10,14,16,18H,1-3,6-9,11-12H2,(H,30,32)/t16-,18+/m1/s1.
What are the key properties of (2S,4R)-4-(2-chloro-4-cyclobutyloxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-(2-chloro-4-cyclobutyloxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 559.99 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-chloro-4-cyclobutyloxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130366360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).