4-(2-chloro-6-fluorobenzoyl)-N-(2-methoxypyrimidin-5-yl)-1H-pyrrole-2-carboxamide

C17H12ClFN4O3 — CID 134610501

IUPAC4-(2-chloro-6-fluorobenzoyl)-N-(2-methoxypyrimidin-5-yl)-1H-pyrrole-2-carboxamide
SMILESCOc1ncc(NC(=O)c2cc(C(=O)c3c(F)cccc3Cl)c[nH]2)cn1
InChIInChI=1S/C17H12ClFN4O3/c1-26-17-21-7-10(8-22-17)23-16(25)13-5-9(6-20-13)15(24)14-11(18)3-2-4-12(14)19/h2-8,20H,1H3,(H,23,25)
InChIKeyROZWXHIPKBZICW-UHFFFAOYSA-N
MW374.76 g/mol
LogP3.09
Rot. Bonds5

About 4-(2-chloro-6-fluorobenzoyl)-N-(2-methoxypyrimidin-5-yl)-1H-pyrrole-2-carboxamide

4-(2-chloro-6-fluorobenzoyl)-N-(2-methoxypyrimidin-5-yl)-1H-pyrrole-2-carboxamide (PubChem CID 134610501) has the molecular formula C17H12ClFN4O3 and a molecular weight of 374.76 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorobenzoyl)-N-(2-methoxypyrimidin-5-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-6-fluorobenzoyl)-N-(2-methoxypyrimidin-5-yl)-1H-pyrrole-2-carboxamide
PubChem CID134610501
Molecular FormulaC17H12ClFN4O3
Molecular Weight374.76 g/mol
Exact Mass374.06
IUPAC Name4-(2-chloro-6-fluorobenzoyl)-N-(2-methoxypyrimidin-5-yl)-1H-pyrrole-2-carboxamide
SMILESCOc1ncc(NC(=O)c2cc(C(=O)c3c(F)cccc3Cl)c[nH]2)cn1
InChIInChI=1S/C17H12ClFN4O3/c1-26-17-21-7-10(8-22-17)23-16(25)13-5-9(6-20-13)15(24)14-11(18)3-2-4-12(14)19/h2-8,20H,1H3,(H,23,25)
InChIKeyROZWXHIPKBZICW-UHFFFAOYSA-N
XLogP3.09
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.76
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-Aminopyrimidin-4-Yl)-2-(5-Chloro-2-Methylphenyl)-1h-Pyrrole-3-Carboxamide
CID 57659335
5-(2-Aminopyrimidin-4-yl)-2-(2-chloro-5-(trifluoromethyl)phenyl)-1H-pyrrole-3-carboxamide
CID 66570958
N-(4-chloro-3-(5-methyl-1H-imidazol-2-yl)phenyl)-2-methyl-6-(trifluoromethyl)nicotinamide
CID 25217563
4-Benzoyl-N-2-pyridinyl-1H-imidazole-5-carboxamide
CID 604408
5-(2-aminopyrimidin-4-yl)-2-(2-chlorophenyl)-1H-pyrrole-3-carboxamide
CID 24809801
5-(2-aminopyrimidin-4-yl)-2-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide
CID 24809803
5-(2-aminopyrimidin-4-yl)-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxamide
CID 24809834
5-(2-amino-5-chloropyrimidin-4-yl)-2-p-tolyl-1H-pyrrole-3-carboxamide
CID 24809931
5-(2-Amino-5-fluoro-pyrimidin-4-yl)-2-phenyl-1H-pyrrole-3-carboxamide
CID 24809937
5-(2-aminopyrimidin-4-yl)-4-chloro-2-phenyl-1H-pyrrole-3-carboxamide
CID 24809963
5-(2-aminopyrimidin-4-yl)-2-(3-chlorophenyl)-1H-pyrrole-3-carboxamide
CID 57659282
5-(2-aminopyrimidin-4-yl)-2-(2,5-dichlorophenyl)-1H-pyrrole-3-carboxamide
CID 66571005

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorobenzoyl)-N-(2-methoxypyrimidin-5-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(2-chloro-6-fluorobenzoyl)-N-(2-methoxypyrimidin-5-yl)-1H-pyrrole-2-carboxamide (CID 134610501) is 4-(2-chloro-6-fluorobenzoyl)-N-(2-methoxypyrimidin-5-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(2-chloro-6-fluorobenzoyl)-N-(2-methoxypyrimidin-5-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(2-chloro-6-fluorobenzoyl)-N-(2-methoxypyrimidin-5-yl)-1H-pyrrole-2-carboxamide is COc1ncc(NC(=O)c2cc(C(=O)c3c(F)cccc3Cl)c[nH]2)cn1.
What is the InChIKey of 4-(2-chloro-6-fluorobenzoyl)-N-(2-methoxypyrimidin-5-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is ROZWXHIPKBZICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O3/c1-26-17-21-7-10(8-22-17)23-16(25)13-5-9(6-20-13)15(24)14-11(18)3-2-4-12(14)19/h2-8,20H,1H3,(H,23,25).
What are the key properties of 4-(2-chloro-6-fluorobenzoyl)-N-(2-methoxypyrimidin-5-yl)-1H-pyrrole-2-carboxamide?
4-(2-chloro-6-fluorobenzoyl)-N-(2-methoxypyrimidin-5-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 374.76 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorobenzoyl)-N-(2-methoxypyrimidin-5-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 134610501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).