(2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]pyrrolidine-2-carboxamide

C24H23ClF3N5O3S — CID 59543664

IUPAC(2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]pyrrolidine-2-carboxamide
SMILESC=C(N1C[C@H](S(=O)(=O)c2ccc(-n3cccn3)cc2Cl)C[C@H]1C(=O)NC1(C#N)CC1)C1(C(F)(F)F)CC1
InChIInChI=1S/C24H23ClF3N5O3S/c1-15(23(7-8-23)24(26,27)28)32-13-17(12-19(32)21(34)31-22(14-29)5-6-22)37(35,36)20-4-3-16(11-18(20)25)33-10-2-9-30-33/h2-4,9-11,17,19H,1,5-8,12-13H2,(H,31,34)/t17-,19+/m1/s1
InChIKeyLDDSRWYRYRQYSE-MJGOQNOKSA-N
MW553.99 g/mol
LogP3.77
Rot. Bonds7

About (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]pyrrolidine-2-carboxamide

(2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]pyrrolidine-2-carboxamide (PubChem CID 59543664) has the molecular formula C24H23ClF3N5O3S and a molecular weight of 553.99 g/mol. Its IUPAC name is (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]pyrrolidine-2-carboxamide
PubChem CID59543664
Molecular FormulaC24H23ClF3N5O3S
Molecular Weight553.99 g/mol
Exact Mass553.12
IUPAC Name(2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]pyrrolidine-2-carboxamide
SMILESC=C(N1C[C@H](S(=O)(=O)c2ccc(-n3cccn3)cc2Cl)C[C@H]1C(=O)NC1(C#N)CC1)C1(C(F)(F)F)CC1
InChIInChI=1S/C24H23ClF3N5O3S/c1-15(23(7-8-23)24(26,27)28)32-13-17(12-19(32)21(34)31-22(14-29)5-6-22)37(35,36)20-4-3-16(11-18(20)25)33-10-2-9-30-33/h2-4,9-11,17,19H,1,5-8,12-13H2,(H,31,34)/t17-,19+/m1/s1
InChIKeyLDDSRWYRYRQYSE-MJGOQNOKSA-N
XLogP3.77
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.99
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]pyrrolidine-2-carboxamide (CID 59543664) is (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]pyrrolidine-2-carboxamide is C=C(N1C[C@H](S(=O)(=O)c2ccc(-n3cccn3)cc2Cl)C[C@H]1C(=O)NC1(C#N)CC1)C1(C(F)(F)F)CC1.
What is the InChIKey of (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]pyrrolidine-2-carboxamide?
The InChIKey is LDDSRWYRYRQYSE-MJGOQNOKSA-N. The full InChI is InChI=1S/C24H23ClF3N5O3S/c1-15(23(7-8-23)24(26,27)28)32-13-17(12-19(32)21(34)31-22(14-29)5-6-22)37(35,36)20-4-3-16(11-18(20)25)33-10-2-9-30-33/h2-4,9-11,17,19H,1,5-8,12-13H2,(H,31,34)/t17-,19+/m1/s1.
What are the key properties of (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]pyrrolidine-2-carboxamide has a molecular weight of 553.99 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).