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

C27H24ClFN6O4S — CID 73295129

IUPAC(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3-n3cccn3)CN2C(=O)C2(c3ncc(Cl)cc3F)CC2)CC1
InChIInChI=1S/C27H24ClFN6O4S/c28-17-12-19(29)23(31-14-17)27(8-9-27)25(37)34-15-18(13-21(34)24(36)33-26(16-30)6-7-26)40(38,39)22-5-2-1-4-20(22)35-11-3-10-32-35/h1-5,10-12,14,18,21H,6-9,13,15H2,(H,33,36)/t18-,21+/m1/s1
InChIKeyBQGUBSRNQQAOBX-NQIIRXRSSA-N
MW583.05 g/mol
LogP2.71
Rot. Bonds7

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

(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 73295129) has the molecular formula C27H24ClFN6O4S and a molecular weight of 583.05 g/mol. Its IUPAC name is (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID73295129
Molecular FormulaC27H24ClFN6O4S
Molecular Weight583.05 g/mol
Exact Mass582.13
IUPAC Name(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3-n3cccn3)CN2C(=O)C2(c3ncc(Cl)cc3F)CC2)CC1
InChIInChI=1S/C27H24ClFN6O4S/c28-17-12-19(29)23(31-14-17)27(8-9-27)25(37)34-15-18(13-21(34)24(36)33-26(16-30)6-7-26)40(38,39)22-5-2-1-4-20(22)35-11-3-10-32-35/h1-5,10-12,14,18,21H,6-9,13,15H2,(H,33,36)/t18-,21+/m1/s1
InChIKeyBQGUBSRNQQAOBX-NQIIRXRSSA-N
XLogP2.71
TPSA138.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.05
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfonylpyrrolidine-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]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 73295129) is (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfonylpyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3-n3cccn3)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-(2-pyrazol-1-ylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is BQGUBSRNQQAOBX-NQIIRXRSSA-N. The full InChI is InChI=1S/C27H24ClFN6O4S/c28-17-12-19(29)23(31-14-17)27(8-9-27)25(37)34-15-18(13-21(34)24(36)33-26(16-30)6-7-26)40(38,39)22-5-2-1-4-20(22)35-11-3-10-32-35/h1-5,10-12,14,18,21H,6-9,13,15H2,(H,33,36)/t18-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 583.05 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2-pyrazol-1-ylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 73295129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).