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

C17H14Cl2FN3OS — CID 55785386

IUPAC4,5-dichloro-N-(4-fluorophenyl)-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
SMILESCc1nc(CN(C(=O)c2cc(Cl)c(Cl)n2C)c2ccc(F)cc2)cs1
InChIInChI=1S/C17H14Cl2FN3OS/c1-10-21-12(9-25-10)8-23(13-5-3-11(20)4-6-13)17(24)15-7-14(18)16(19)22(15)2/h3-7,9H,8H2,1-2H3
InChIKeyBXJGZCYYHDZQMB-UHFFFAOYSA-N
MW398.29 g/mol
LogP5.08
Rot. Bonds4

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

4,5-dichloro-N-(4-fluorophenyl)-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide (PubChem CID 55785386) has the molecular formula C17H14Cl2FN3OS and a molecular weight of 398.29 g/mol. Its IUPAC name is 4,5-dichloro-N-(4-fluorophenyl)-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-(4-fluorophenyl)-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
PubChem CID55785386
Molecular FormulaC17H14Cl2FN3OS
Molecular Weight398.29 g/mol
Exact Mass397.02
IUPAC Name4,5-dichloro-N-(4-fluorophenyl)-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
SMILESCc1nc(CN(C(=O)c2cc(Cl)c(Cl)n2C)c2ccc(F)cc2)cs1
InChIInChI=1S/C17H14Cl2FN3OS/c1-10-21-12(9-25-10)8-23(13-5-3-11(20)4-6-13)17(24)15-7-14(18)16(19)22(15)2/h3-7,9H,8H2,1-2H3
InChIKeyBXJGZCYYHDZQMB-UHFFFAOYSA-N
XLogP5.08
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.29
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(4-fluorophenyl)-5-methylsulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 55732627
5-chloro-N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55785030
N-(4-fluorophenyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
CID 55732537
N-(4-fluorophenyl)-2-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 112828591
2-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 78886776
N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 55732875
3-(3-fluorophenyl)-N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
CID 86992303
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
CID 55785481
N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(phenylcarbamoylamino)propanamide
CID 55732936
2-(3-fluorophenoxy)-N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
CID 78886785
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 55732720
(E)-N-(4-fluorophenyl)-3-(5-methylfuran-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 55785222

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-(4-fluorophenyl)-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-(4-fluorophenyl)-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide (CID 55785386) is 4,5-dichloro-N-(4-fluorophenyl)-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-(4-fluorophenyl)-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The canonical SMILES for 4,5-dichloro-N-(4-fluorophenyl)-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide is Cc1nc(CN(C(=O)c2cc(Cl)c(Cl)n2C)c2ccc(F)cc2)cs1.
What is the InChIKey of 4,5-dichloro-N-(4-fluorophenyl)-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The InChIKey is BXJGZCYYHDZQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FN3OS/c1-10-21-12(9-25-10)8-23(13-5-3-11(20)4-6-13)17(24)15-7-14(18)16(19)22(15)2/h3-7,9H,8H2,1-2H3.
What are the key properties of 4,5-dichloro-N-(4-fluorophenyl)-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
4,5-dichloro-N-(4-fluorophenyl)-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide has a molecular weight of 398.29 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-(4-fluorophenyl)-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 55785386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).