4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide

C21H17ClF4N4O3S — CID 66771020

IUPAC4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)C2CC(S(=O)(=O)c3ccc(F)cc3Cl)CN2c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C21H17ClF4N4O3S/c22-15-8-12(23)3-4-17(15)34(32,33)13-9-16(19(31)29-20(11-27)5-6-20)30(10-13)18-14(21(24,25)26)2-1-7-28-18/h1-4,7-8,13,16H,5-6,9-10H2,(H,29,31)
InChIKeyASLZNAAQCGLWIV-UHFFFAOYSA-N
MW516.90 g/mol
LogP3.49
Rot. Bonds5

About 4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide

4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 66771020) has the molecular formula C21H17ClF4N4O3S and a molecular weight of 516.90 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID66771020
Molecular FormulaC21H17ClF4N4O3S
Molecular Weight516.90 g/mol
Exact Mass516.06
IUPAC Name4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)C2CC(S(=O)(=O)c3ccc(F)cc3Cl)CN2c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C21H17ClF4N4O3S/c22-15-8-12(23)3-4-17(15)34(32,33)13-9-16(19(31)29-20(11-27)5-6-20)30(10-13)18-14(21(24,25)26)2-1-7-28-18/h1-4,7-8,13,16H,5-6,9-10H2,(H,29,31)
InChIKeyASLZNAAQCGLWIV-UHFFFAOYSA-N
XLogP3.49
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.90
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (CID 66771020) is 4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is N#CC1(NC(=O)C2CC(S(=O)(=O)c3ccc(F)cc3Cl)CN2c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is ASLZNAAQCGLWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N4O3S/c22-15-8-12(23)3-4-17(15)34(32,33)13-9-16(19(31)29-20(11-27)5-6-20)30(10-13)18-14(21(24,25)26)2-1-7-28-18/h1-4,7-8,13,16H,5-6,9-10H2,(H,29,31).
What are the key properties of 4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 516.90 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66771020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).