(2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;methane

C22H21Cl2F3N4O3S — CID 159506957

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;methane
SMILESC.N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(Cl)cc3Cl)CN2c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C21H17Cl2F3N4O3S.CH4/c22-12-3-4-17(15(23)8-12)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);1H4/t13-,16+;/m1./s1
InChIKeyMACOWQONOGIVTH-CACIRBSMSA-N
MW549.40 g/mol
LogP4.64
Rot. Bonds5

About (2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;methane

(2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;methane (PubChem CID 159506957) has the molecular formula C22H21Cl2F3N4O3S and a molecular weight of 549.40 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;methane.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;methane
PubChem CID159506957
Molecular FormulaC22H21Cl2F3N4O3S
Molecular Weight549.40 g/mol
Exact Mass548.07
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;methane
SMILESC.N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(Cl)cc3Cl)CN2c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C21H17Cl2F3N4O3S.CH4/c22-12-3-4-17(15(23)8-12)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);1H4/t13-,16+;/m1./s1
InChIKeyMACOWQONOGIVTH-CACIRBSMSA-N
XLogP4.64
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.40
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;methane?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;methane (CID 159506957) is (2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;methane.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;methane?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;methane is C.N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(Cl)cc3Cl)CN2c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;methane?
The InChIKey is MACOWQONOGIVTH-CACIRBSMSA-N. The full InChI is InChI=1S/C21H17Cl2F3N4O3S.CH4/c22-12-3-4-17(15(23)8-12)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);1H4/t13-,16+;/m1./s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;methane?
(2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;methane has a molecular weight of 549.40 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;methane is sourced from PubChem (CID 159506957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).