4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylimidazol-4-yl)-1H-pyrrole-2-carboxamide

C16H11Cl2FN4O2 — CID 134610379

IUPAC4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylimidazol-4-yl)-1H-pyrrole-2-carboxamide
SMILESCn1cnc(NC(=O)c2cc(C(=O)c3c(Cl)ccc(Cl)c3F)c[nH]2)c1
InChIInChI=1S/C16H11Cl2FN4O2/c1-23-6-12(21-7-23)22-16(25)11-4-8(5-20-11)15(24)13-9(17)2-3-10(18)14(13)19/h2-7,20H,1H3,(H,22,25)
InChIKeyKMQNIZLNBHWXIA-UHFFFAOYSA-N
MW381.19 g/mol
LogP3.68
Rot. Bonds4

About 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylimidazol-4-yl)-1H-pyrrole-2-carboxamide

4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylimidazol-4-yl)-1H-pyrrole-2-carboxamide (PubChem CID 134610379) has the molecular formula C16H11Cl2FN4O2 and a molecular weight of 381.19 g/mol. Its IUPAC name is 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylimidazol-4-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylimidazol-4-yl)-1H-pyrrole-2-carboxamide
PubChem CID134610379
Molecular FormulaC16H11Cl2FN4O2
Molecular Weight381.19 g/mol
Exact Mass380.02
IUPAC Name4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylimidazol-4-yl)-1H-pyrrole-2-carboxamide
SMILESCn1cnc(NC(=O)c2cc(C(=O)c3c(Cl)ccc(Cl)c3F)c[nH]2)c1
InChIInChI=1S/C16H11Cl2FN4O2/c1-23-6-12(21-7-23)22-16(25)11-4-8(5-20-11)15(24)13-9(17)2-3-10(18)14(13)19/h2-7,20H,1H3,(H,22,25)
InChIKeyKMQNIZLNBHWXIA-UHFFFAOYSA-N
XLogP3.68
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 118959050
4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-1H-pyrrole-2-carboxamide
CID 134610530
4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(2-piperidin-1-ylethylamino)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
CID 134610650
4-[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 118959017
4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-pyrrole-2-carboxamide
CID 145044251
1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]propan-1-one;ethane;methane
CID 157378975
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 134610326
3-[[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]amino]propane-1-sulfinate
CID 134610572
4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(oxetan-3-yloxy)-3-pyridinyl]-1H-pyrrole-2-carboxamide
CID 118958994
4-(2-chloro-6-fluorobenzoyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide
CID 134610371
1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[2-[2-(diethylamino)ethylamino]pyrimidin-5-yl]ethanone
CID 161376403
4-acetyl-N-(3-chloro-2-fluorophenyl)-1H-pyrrole-2-carboxamide
CID 9090081

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylimidazol-4-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylimidazol-4-yl)-1H-pyrrole-2-carboxamide (CID 134610379) is 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylimidazol-4-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylimidazol-4-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylimidazol-4-yl)-1H-pyrrole-2-carboxamide is Cn1cnc(NC(=O)c2cc(C(=O)c3c(Cl)ccc(Cl)c3F)c[nH]2)c1.
What is the InChIKey of 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylimidazol-4-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is KMQNIZLNBHWXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2FN4O2/c1-23-6-12(21-7-23)22-16(25)11-4-8(5-20-11)15(24)13-9(17)2-3-10(18)14(13)19/h2-7,20H,1H3,(H,22,25).
What are the key properties of 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylimidazol-4-yl)-1H-pyrrole-2-carboxamide?
4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylimidazol-4-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 381.19 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylimidazol-4-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 134610379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).