(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide

C27H24F5N3O4S — CID 46945612

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESCC1(C(=O)N2C[C@H](S(=O)(=O)c3ccc(-c4ccc(F)cc4F)cc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C27H24F5N3O4S/c1-25(6-7-25)24(37)35-13-17(12-21(35)23(36)34-26(14-33)8-9-26)40(38,39)22-5-2-15(10-19(22)27(30,31)32)18-4-3-16(28)11-20(18)29/h2-5,10-11,17,21H,6-9,12-13H2,1H3,(H,34,36)/t17-,21+/m1/s1
InChIKeyJDLLWNDQSVLQSJ-UTKZUKDTSA-N
MW581.56 g/mol
LogP4.37
Rot. Bonds6

About (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide

(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide (PubChem CID 46945612) has the molecular formula C27H24F5N3O4S and a molecular weight of 581.56 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
PubChem CID46945612
Molecular FormulaC27H24F5N3O4S
Molecular Weight581.56 g/mol
Exact Mass581.14
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESCC1(C(=O)N2C[C@H](S(=O)(=O)c3ccc(-c4ccc(F)cc4F)cc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C27H24F5N3O4S/c1-25(6-7-25)24(37)35-13-17(12-21(35)23(36)34-26(14-33)8-9-26)40(38,39)22-5-2-15(10-19(22)27(30,31)32)18-4-3-16(28)11-20(18)29/h2-5,10-11,17,21H,6-9,12-13H2,1H3,(H,34,36)/t17-,21+/m1/s1
InChIKeyJDLLWNDQSVLQSJ-UTKZUKDTSA-N
XLogP4.37
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.56
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide (CID 46945612) is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide is CC1(C(=O)N2C[C@H](S(=O)(=O)c3ccc(-c4ccc(F)cc4F)cc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)CC1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The InChIKey is JDLLWNDQSVLQSJ-UTKZUKDTSA-N. The full InChI is InChI=1S/C27H24F5N3O4S/c1-25(6-7-25)24(37)35-13-17(12-21(35)23(36)34-26(14-33)8-9-26)40(38,39)22-5-2-15(10-19(22)27(30,31)32)18-4-3-16(28)11-20(18)29/h2-5,10-11,17,21H,6-9,12-13H2,1H3,(H,34,36)/t17-,21+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide has a molecular weight of 581.56 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 46945612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).