N-[2-(difluoromethyl)-4-pyridinyl]-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide

C18H17F6N3O3S — CID 160503586

IUPACN-[2-(difluoromethyl)-4-pyridinyl]-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)CC2(C(F)(F)F)CCC2)c(F)c1C(=O)Nc1ccnc(C(F)F)c1
InChIInChI=1S/C18H17F6N3O3S/c1-27-8-12(31(29,30)9-17(4-2-5-17)18(22,23)24)13(19)14(27)16(28)26-10-3-6-25-11(7-10)15(20)21/h3,6-8,15H,2,4-5,9H2,1H3,(H,25,26,28)
InChIKeyQSCLTLZMLZUHJM-UHFFFAOYSA-N
MW469.41 g/mol
LogP4.26
Rot. Bonds6

About N-[2-(difluoromethyl)-4-pyridinyl]-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide

N-[2-(difluoromethyl)-4-pyridinyl]-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide (PubChem CID 160503586) has the molecular formula C18H17F6N3O3S and a molecular weight of 469.41 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-4-pyridinyl]-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-4-pyridinyl]-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide
PubChem CID160503586
Molecular FormulaC18H17F6N3O3S
Molecular Weight469.41 g/mol
Exact Mass469.09
IUPAC NameN-[2-(difluoromethyl)-4-pyridinyl]-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)CC2(C(F)(F)F)CCC2)c(F)c1C(=O)Nc1ccnc(C(F)F)c1
InChIInChI=1S/C18H17F6N3O3S/c1-27-8-12(31(29,30)9-17(4-2-5-17)18(22,23)24)13(19)14(27)16(28)26-10-3-6-25-11(7-10)15(20)21/h3,6-8,15H,2,4-5,9H2,1H3,(H,25,26,28)
InChIKeyQSCLTLZMLZUHJM-UHFFFAOYSA-N
XLogP4.26
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-difluoro-4-pyridinyl)-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide
CID 147217618
3-fluoro-N-(2-fluoro-4-pyridinyl)-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]sulfamoyl]pyrrole-2-carboxamide
CID 118302186
N-(2-chloro-4-pyridinyl)-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]pyrrole-2-carboxamide
CID 118302169
3-fluoro-1-methyl-4-(propan-2-ylsulfamoyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrole-2-carboxamide
CID 118295593
3-chloro-4-(3,3-difluorobut-1-en-2-ylsulfamoyl)-N-[2-(difluoromethyl)-4-pyridinyl]-1-methylpyrrole-2-carboxamide
CID 166687337
3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)methylsulfonyl]-N-(2-fluoro-4-pyridinyl)-1-methylpyrrole-2-carboxamide
CID 162088853
4-(butan-2-ylsulfamoyl)-N-(2-chloro-4-pyridinyl)-3-fluoro-1-methylpyrrole-2-carboxamide
CID 135359271
4-[[(2R)-3,3-difluorobutan-2-yl]sulfamoyl]-N-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-3-fluoro-1-methylpyrrole-2-carboxamide
CID 118302422
4-[[1-(2,2-difluoropropyl)piperidin-4-yl]sulfamoyl]-3-fluoro-1-methyl-N-(2-methyl-4-pyridinyl)pyrrole-2-carboxamide
CID 144898807
N-(3-cyano-4-fluorophenyl)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide
CID 159330964
N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-3-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 123178865
(3R)-3-[(2S)-butan-2-yl]-N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607494

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-4-pyridinyl]-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide?
The IUPAC name of N-[2-(difluoromethyl)-4-pyridinyl]-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide (CID 160503586) is N-[2-(difluoromethyl)-4-pyridinyl]-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(difluoromethyl)-4-pyridinyl]-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(difluoromethyl)-4-pyridinyl]-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide is Cn1cc(S(=O)(=O)CC2(C(F)(F)F)CCC2)c(F)c1C(=O)Nc1ccnc(C(F)F)c1.
What is the InChIKey of N-[2-(difluoromethyl)-4-pyridinyl]-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide?
The InChIKey is QSCLTLZMLZUHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N3O3S/c1-27-8-12(31(29,30)9-17(4-2-5-17)18(22,23)24)13(19)14(27)16(28)26-10-3-6-25-11(7-10)15(20)21/h3,6-8,15H,2,4-5,9H2,1H3,(H,25,26,28).
What are the key properties of N-[2-(difluoromethyl)-4-pyridinyl]-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide?
N-[2-(difluoromethyl)-4-pyridinyl]-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide has a molecular weight of 469.41 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-4-pyridinyl]-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide is sourced from PubChem (CID 160503586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).