4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

C23H21ClF3N5O4S — CID 75246261

IUPAC4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)C2CC(S(=O)(=O)c3ccc(-n4cccn4)cc3Cl)CN2C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C23H21ClF3N5O4S/c24-16-10-14(32-9-1-8-29-32)2-3-18(16)37(35,36)15-11-17(19(33)30-21(13-28)4-5-21)31(12-15)20(34)22(6-7-22)23(25,26)27/h1-3,8-10,15,17H,4-7,11-12H2,(H,30,33)
InChIKeyOLUABKSCNUOOAJ-UHFFFAOYSA-N
MW555.97 g/mol
LogP2.78
Rot. Bonds6

About 4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 75246261) has the molecular formula C23H21ClF3N5O4S and a molecular weight of 555.97 g/mol. Its IUPAC name is 4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID75246261
Molecular FormulaC23H21ClF3N5O4S
Molecular Weight555.97 g/mol
Exact Mass555.10
IUPAC Name4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)C2CC(S(=O)(=O)c3ccc(-n4cccn4)cc3Cl)CN2C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C23H21ClF3N5O4S/c24-16-10-14(32-9-1-8-29-32)2-3-18(16)37(35,36)15-11-17(19(33)30-21(13-28)4-5-21)31(12-15)20(34)22(6-7-22)23(25,26)27/h1-3,8-10,15,17H,4-7,11-12H2,(H,30,33)
InChIKeyOLUABKSCNUOOAJ-UHFFFAOYSA-N
XLogP2.78
TPSA125.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.97
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 75246261) is 4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is N#CC1(NC(=O)C2CC(S(=O)(=O)c3ccc(-n4cccn4)cc3Cl)CN2C(=O)C2(C(F)(F)F)CC2)CC1.
What is the InChIKey of 4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is OLUABKSCNUOOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N5O4S/c24-16-10-14(32-9-1-8-29-32)2-3-18(16)37(35,36)15-11-17(19(33)30-21(13-28)4-5-21)31(12-15)20(34)22(6-7-22)23(25,26)27/h1-3,8-10,15,17H,4-7,11-12H2,(H,30,33).
What are the key properties of 4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 555.97 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 75246261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).