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

C30H25ClF2N4O4S — CID 73296583

IUPAC(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3cccc(-c4ccc(F)cc4)c3)CN2C(=O)C2(c3ncc(Cl)cc3F)CC2)CC1
InChIInChI=1S/C30H25ClF2N4O4S/c31-20-13-24(33)26(35-15-20)30(10-11-30)28(39)37-16-23(14-25(37)27(38)36-29(17-34)8-9-29)42(40,41)22-3-1-2-19(12-22)18-4-6-21(32)7-5-18/h1-7,12-13,15,23,25H,8-11,14,16H2,(H,36,38)/t23-,25+/m1/s1
InChIKeyOXGDHEYAOHZJLH-NOZRDPDXSA-N
MW611.07 g/mol
LogP4.33
Rot. Bonds7

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

(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 73296583) has the molecular formula C30H25ClF2N4O4S and a molecular weight of 611.07 g/mol. Its IUPAC name is (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID73296583
Molecular FormulaC30H25ClF2N4O4S
Molecular Weight611.07 g/mol
Exact Mass610.13
IUPAC Name(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3cccc(-c4ccc(F)cc4)c3)CN2C(=O)C2(c3ncc(Cl)cc3F)CC2)CC1
InChIInChI=1S/C30H25ClF2N4O4S/c31-20-13-24(33)26(35-15-20)30(10-11-30)28(39)37-16-23(14-25(37)27(38)36-29(17-34)8-9-29)42(40,41)22-3-1-2-19(12-22)18-4-6-21(32)7-5-18/h1-7,12-13,15,23,25H,8-11,14,16H2,(H,36,38)/t23-,25+/m1/s1
InChIKeyOXGDHEYAOHZJLH-NOZRDPDXSA-N
XLogP4.33
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.07
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 73296583) is (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3cccc(-c4ccc(F)cc4)c3)CN2C(=O)C2(c3ncc(Cl)cc3F)CC2)CC1.
What is the InChIKey of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is OXGDHEYAOHZJLH-NOZRDPDXSA-N. The full InChI is InChI=1S/C30H25ClF2N4O4S/c31-20-13-24(33)26(35-15-20)30(10-11-30)28(39)37-16-23(14-25(37)27(38)36-29(17-34)8-9-29)42(40,41)22-3-1-2-19(12-22)18-4-6-21(32)7-5-18/h1-7,12-13,15,23,25H,8-11,14,16H2,(H,36,38)/t23-,25+/m1/s1.
What are the key properties of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 611.07 g/mol, XLogP of 4.33, 7 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]-N-(1-cyanocyclopropyl)-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 73296583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).