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

C17H15F2N3OS — CID 3848733

IUPAC1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
SMILESCc1nc(-c2cc(C(N)=O)c(C)n2Cc2ccc(F)c(F)c2)cs1
InChIInChI=1S/C17H15F2N3OS/c1-9-12(17(20)23)6-16(15-8-24-10(2)21-15)22(9)7-11-3-4-13(18)14(19)5-11/h3-6,8H,7H2,1-2H3,(H2,20,23)
InChIKeyNIVCQEZDDZAAET-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.65
Rot. Bonds4

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

1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (PubChem CID 3848733) has the molecular formula C17H15F2N3OS and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
PubChem CID3848733
Molecular FormulaC17H15F2N3OS
Molecular Weight347.39 g/mol
Exact Mass347.09
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
SMILESCc1nc(-c2cc(C(N)=O)c(C)n2Cc2ccc(F)c(F)c2)cs1
InChIInChI=1S/C17H15F2N3OS/c1-9-12(17(20)23)6-16(15-8-24-10(2)21-15)22(9)7-11-3-4-13(18)14(19)5-11/h3-6,8H,7H2,1-2H3,(H2,20,23)
InChIKeyNIVCQEZDDZAAET-UHFFFAOYSA-N
XLogP3.65
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3859548
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-(ethylamino)-1,3-thiazol-4-yl]-1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 134082220
2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3847884
1-[(4-chlorophenyl)methyl]-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3858700
ethyl 4-[4-carbamoyl-5-methyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 3274931
1-[(4-fluorophenyl)methyl]-5-[2-(furan-2-ylmethylamino)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 134082251
5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-[(2,4-difluorophenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 3851970
1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3844613
2-methyl-1-[2-(4-methylphenyl)ethyl]-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134081995
methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate
CID 3846325

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (CID 3848733) is 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is Cc1nc(-c2cc(C(N)=O)c(C)n2Cc2ccc(F)c(F)c2)cs1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The InChIKey is NIVCQEZDDZAAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3OS/c1-9-12(17(20)23)6-16(15-8-24-10(2)21-15)22(9)7-11-3-4-13(18)14(19)5-11/h3-6,8H,7H2,1-2H3,(H2,20,23).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide has a molecular weight of 347.39 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 3848733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).