N-[cyano-(2,4-difluorophenyl)methyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide

C18H18F2N4O3S — CID 56584382

IUPACN-[cyano-(2,4-difluorophenyl)methyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)NC(C#N)c1ccc(F)cc1F
InChIInChI=1S/C18H18F2N4O3S/c1-23-11-13(28(26,27)24-6-2-3-7-24)9-17(23)18(25)22-16(10-21)14-5-4-12(19)8-15(14)20/h4-5,8-9,11,16H,2-3,6-7H2,1H3,(H,22,25)
InChIKeyQYHWXWWJSLCVSZ-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.08
Rot. Bonds5

About N-[cyano-(2,4-difluorophenyl)methyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide

N-[cyano-(2,4-difluorophenyl)methyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide (PubChem CID 56584382) has the molecular formula C18H18F2N4O3S and a molecular weight of 408.43 g/mol. Its IUPAC name is N-[cyano-(2,4-difluorophenyl)methyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[cyano-(2,4-difluorophenyl)methyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
PubChem CID56584382
Molecular FormulaC18H18F2N4O3S
Molecular Weight408.43 g/mol
Exact Mass408.11
IUPAC NameN-[cyano-(2,4-difluorophenyl)methyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)NC(C#N)c1ccc(F)cc1F
InChIInChI=1S/C18H18F2N4O3S/c1-23-11-13(28(26,27)24-6-2-3-7-24)9-17(23)18(25)22-16(10-21)14-5-4-12(19)8-15(14)20/h4-5,8-9,11,16H,2-3,6-7H2,1H3,(H,22,25)
InChIKeyQYHWXWWJSLCVSZ-UHFFFAOYSA-N
XLogP2.08
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[cyano-(2,4-difluorophenyl)methyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 56536851
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 39427736
N-[cyano-(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 56584610
3-methyl-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]butanoic acid
CID 119170435
N-[cyano-(2,4-difluorophenyl)methyl]-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 56536959
N-[(R)-cyano-(4-fluorophenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9246301
1-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55842018
4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide
CID 8782191
N-(4-chloro-2-fluorophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53087240
N-(2,5-difluorophenyl)-N,1-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 52837374
N-(4-chlorophenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 17399030
N-tert-butyl-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 20969680

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(2,4-difluorophenyl)methyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
The IUPAC name of N-[cyano-(2,4-difluorophenyl)methyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide (CID 56584382) is N-[cyano-(2,4-difluorophenyl)methyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide.
What is the SMILES notation for N-[cyano-(2,4-difluorophenyl)methyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
The canonical SMILES for N-[cyano-(2,4-difluorophenyl)methyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide is Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)NC(C#N)c1ccc(F)cc1F.
What is the InChIKey of N-[cyano-(2,4-difluorophenyl)methyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
The InChIKey is QYHWXWWJSLCVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O3S/c1-23-11-13(28(26,27)24-6-2-3-7-24)9-17(23)18(25)22-16(10-21)14-5-4-12(19)8-15(14)20/h4-5,8-9,11,16H,2-3,6-7H2,1H3,(H,22,25).
What are the key properties of N-[cyano-(2,4-difluorophenyl)methyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
N-[cyano-(2,4-difluorophenyl)methyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide has a molecular weight of 408.43 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(2,4-difluorophenyl)methyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide is sourced from PubChem (CID 56584382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).