1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfinylpyrrolidine-2-carboxamide

C27H24ClFN6O3S — CID 123330735

IUPAC1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfinylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)C2CC(S(=O)c3ccccc3-n3cccn3)CN2C(=O)C2(c3ncc(Cl)cc3F)CC2)CC1
InChIInChI=1S/C27H24ClFN6O3S/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)39(38)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)
InChIKeyVHCOUYOJIBHJFK-UHFFFAOYSA-N
MW567.05 g/mol
LogP3.04
Rot. Bonds7

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

1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfinylpyrrolidine-2-carboxamide (PubChem CID 123330735) has the molecular formula C27H24ClFN6O3S and a molecular weight of 567.05 g/mol. Its IUPAC name is 1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfinylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfinylpyrrolidine-2-carboxamide
PubChem CID123330735
Molecular FormulaC27H24ClFN6O3S
Molecular Weight567.05 g/mol
Exact Mass566.13
IUPAC Name1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfinylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)C2CC(S(=O)c3ccccc3-n3cccn3)CN2C(=O)C2(c3ncc(Cl)cc3F)CC2)CC1
InChIInChI=1S/C27H24ClFN6O3S/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)39(38)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)
InChIKeyVHCOUYOJIBHJFK-UHFFFAOYSA-N
XLogP3.04
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.05
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfinylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfinylpyrrolidine-2-carboxamide (CID 123330735) is 1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfinylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfinylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfinylpyrrolidine-2-carboxamide is N#CC1(NC(=O)C2CC(S(=O)c3ccccc3-n3cccn3)CN2C(=O)C2(c3ncc(Cl)cc3F)CC2)CC1.
What is the InChIKey of 1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfinylpyrrolidine-2-carboxamide?
The InChIKey is VHCOUYOJIBHJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6O3S/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)39(38)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).
What are the key properties of 1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfinylpyrrolidine-2-carboxamide?
1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfinylpyrrolidine-2-carboxamide has a molecular weight of 567.05 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2-pyrazol-1-ylphenyl)sulfinylpyrrolidine-2-carboxamide is sourced from PubChem (CID 123330735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).