5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-[(2,4-difluorophenyl)methyl]-2-methylpyrrole-3-carboxamide

C18H14F2N4OS — CID 3851970

IUPAC5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-[(2,4-difluorophenyl)methyl]-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2csc(CC#N)n2)n1Cc1ccc(F)cc1F
InChIInChI=1S/C18H14F2N4OS/c1-10-13(18(22)25)7-16(15-9-26-17(23-15)4-5-21)24(10)8-11-2-3-12(19)6-14(11)20/h2-3,6-7,9H,4,8H2,1H3,(H2,22,25)
InChIKeyDYTNAMXJSYAERX-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.41
Rot. Bonds5

About 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-[(2,4-difluorophenyl)methyl]-2-methylpyrrole-3-carboxamide

5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-[(2,4-difluorophenyl)methyl]-2-methylpyrrole-3-carboxamide (PubChem CID 3851970) has the molecular formula C18H14F2N4OS and a molecular weight of 372.40 g/mol. Its IUPAC name is 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-[(2,4-difluorophenyl)methyl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-[(2,4-difluorophenyl)methyl]-2-methylpyrrole-3-carboxamide
PubChem CID3851970
Molecular FormulaC18H14F2N4OS
Molecular Weight372.40 g/mol
Exact Mass372.09
IUPAC Name5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-[(2,4-difluorophenyl)methyl]-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2csc(CC#N)n2)n1Cc1ccc(F)cc1F
InChIInChI=1S/C18H14F2N4OS/c1-10-13(18(22)25)7-16(15-9-26-17(23-15)4-5-21)24(10)8-11-2-3-12(19)6-14(11)20/h2-3,6-7,9H,4,8H2,1H3,(H2,22,25)
InChIKeyDYTNAMXJSYAERX-UHFFFAOYSA-N
XLogP3.41
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-(furan-2-ylmethyl)-2-methylpyrrole-3-carboxamide
CID 3848823
1-[(2,4-difluorophenyl)methyl]-2-methyl-5-[2-(2-methylanilino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 134082304
1-[(2,6-difluorophenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3848725
1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3848733
5-[2-(ethylamino)-1,3-thiazol-4-yl]-1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 134082220
1-[(2-methoxyphenyl)methyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 3857906
1-benzyl-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 4598977
5-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxylic acid
CID 3326993
1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3859548
5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide
CID 134082023
1-butyl-5-[2-[(4,5-dichloroimidazol-1-yl)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3856360
1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3844613

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-[(2,4-difluorophenyl)methyl]-2-methylpyrrole-3-carboxamide?
The IUPAC name of 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-[(2,4-difluorophenyl)methyl]-2-methylpyrrole-3-carboxamide (CID 3851970) is 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-[(2,4-difluorophenyl)methyl]-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-[(2,4-difluorophenyl)methyl]-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-[(2,4-difluorophenyl)methyl]-2-methylpyrrole-3-carboxamide is Cc1c(C(N)=O)cc(-c2csc(CC#N)n2)n1Cc1ccc(F)cc1F.
What is the InChIKey of 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-[(2,4-difluorophenyl)methyl]-2-methylpyrrole-3-carboxamide?
The InChIKey is DYTNAMXJSYAERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4OS/c1-10-13(18(22)25)7-16(15-9-26-17(23-15)4-5-21)24(10)8-11-2-3-12(19)6-14(11)20/h2-3,6-7,9H,4,8H2,1H3,(H2,22,25).
What are the key properties of 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-[(2,4-difluorophenyl)methyl]-2-methylpyrrole-3-carboxamide?
5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-[(2,4-difluorophenyl)methyl]-2-methylpyrrole-3-carboxamide has a molecular weight of 372.40 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-[(2,4-difluorophenyl)methyl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3851970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).