(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

C25H20Cl2F4N4O4S — CID 73297052

IUPAC(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CN2C(=O)C2(c3ncc(Cl)cc3F)CC2)CC1
InChIInChI=1S/C25H20Cl2F4N4O4S/c26-14-8-17(28)20(33-10-14)24(5-6-24)22(37)35-11-15(9-18(35)21(36)34-23(12-32)3-4-23)40(38,39)19-7-13(25(29,30)31)1-2-16(19)27/h1-2,7-8,10,15,18H,3-6,9,11H2,(H,34,36)/t15-,18+/m1/s1
InChIKeyZSTULDHUMOHIIR-QAPCUYQASA-N
MW619.42 g/mol
LogP4.19
Rot. Bonds6

About (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 73297052) has the molecular formula C25H20Cl2F4N4O4S and a molecular weight of 619.42 g/mol. Its IUPAC name is (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID73297052
Molecular FormulaC25H20Cl2F4N4O4S
Molecular Weight619.42 g/mol
Exact Mass618.05
IUPAC Name(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CN2C(=O)C2(c3ncc(Cl)cc3F)CC2)CC1
InChIInChI=1S/C25H20Cl2F4N4O4S/c26-14-8-17(28)20(33-10-14)24(5-6-24)22(37)35-11-15(9-18(35)21(36)34-23(12-32)3-4-23)40(38,39)19-7-13(25(29,30)31)1-2-16(19)27/h1-2,7-8,10,15,18H,3-6,9,11H2,(H,34,36)/t15-,18+/m1/s1
InChIKeyZSTULDHUMOHIIR-QAPCUYQASA-N
XLogP4.19
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.42
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 73297052) is (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CN2C(=O)C2(c3ncc(Cl)cc3F)CC2)CC1.
What is the InChIKey of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is ZSTULDHUMOHIIR-QAPCUYQASA-N. The full InChI is InChI=1S/C25H20Cl2F4N4O4S/c26-14-8-17(28)20(33-10-14)24(5-6-24)22(37)35-11-15(9-18(35)21(36)34-23(12-32)3-4-23)40(38,39)19-7-13(25(29,30)31)1-2-16(19)27/h1-2,7-8,10,15,18H,3-6,9,11H2,(H,34,36)/t15-,18+/m1/s1.
What are the key properties of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 619.42 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 73297052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).