N-[3-fluoro-4-[2-fluoro-4-(methylamino)anilino]phenyl]-1H-pyrrole-3-carboxamide

C18H16F2N4O — CID 139398477

IUPACN-[3-fluoro-4-[2-fluoro-4-(methylamino)anilino]phenyl]-1H-pyrrole-3-carboxamide
SMILESCNc1ccc(Nc2ccc(NC(=O)c3cc[nH]c3)cc2F)c(F)c1
InChIInChI=1S/C18H16F2N4O/c1-21-12-2-4-16(14(19)8-12)24-17-5-3-13(9-15(17)20)23-18(25)11-6-7-22-10-11/h2-10,21-22,24H,1H3,(H,23,25)
InChIKeyCHMITQYAYTUUBL-UHFFFAOYSA-N
MW342.35 g/mol
LogP4.33
Rot. Bonds5

About N-[3-fluoro-4-[2-fluoro-4-(methylamino)anilino]phenyl]-1H-pyrrole-3-carboxamide

N-[3-fluoro-4-[2-fluoro-4-(methylamino)anilino]phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 139398477) has the molecular formula C18H16F2N4O and a molecular weight of 342.35 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-fluoro-4-(methylamino)anilino]phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[2-fluoro-4-(methylamino)anilino]phenyl]-1H-pyrrole-3-carboxamide
PubChem CID139398477
Molecular FormulaC18H16F2N4O
Molecular Weight342.35 g/mol
Exact Mass342.13
IUPAC NameN-[3-fluoro-4-[2-fluoro-4-(methylamino)anilino]phenyl]-1H-pyrrole-3-carboxamide
SMILESCNc1ccc(Nc2ccc(NC(=O)c3cc[nH]c3)cc2F)c(F)c1
InChIInChI=1S/C18H16F2N4O/c1-21-12-2-4-16(14(19)8-12)24-17-5-3-13(9-15(17)20)23-18(25)11-6-7-22-10-11/h2-10,21-22,24H,1H3,(H,23,25)
InChIKeyCHMITQYAYTUUBL-UHFFFAOYSA-N
XLogP4.33
TPSA68.95 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-difluorophenyl)-1H-pyrrole-3-carboxamide
CID 110691221
N-[3-fluoro-4-[4-(1H-pyrrole-3-carbonylamino)anilino]phenyl]-1H-indole-5-carboxamide
CID 67113599
N-[3-fluoro-4-[2-fluoro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide
CID 67112864
N-(3-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxamide
CID 110691150
N-(4-amino-3-methylphenyl)-1H-pyrrole-3-carboxamide
CID 141038982
3-(methylamino)-N-(1H-pyrrol-3-yl)benzamide
CID 115160837
N-(3,4-difluorophenyl)-3-methyl-4-(methylamino)benzamide
CID 63210412
N-(3-methoxyphenyl)-1H-pyrrole-3-carboxamide
CID 110691156
N-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
CID 110691166
6-(2,4-difluoroanilino)-N-(4-fluorophenyl)pyridazine-3-carboxamide
CID 109128560
5-(2,4-difluoroanilino)-N-(4-fluorophenyl)pyridine-2-carboxamide
CID 109198992
3,4-difluoro-N-[4-(4-fluoroanilino)phenyl]benzamide
CID 112986865

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[2-fluoro-4-(methylamino)anilino]phenyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[3-fluoro-4-[2-fluoro-4-(methylamino)anilino]phenyl]-1H-pyrrole-3-carboxamide (CID 139398477) is N-[3-fluoro-4-[2-fluoro-4-(methylamino)anilino]phenyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[2-fluoro-4-(methylamino)anilino]phenyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[2-fluoro-4-(methylamino)anilino]phenyl]-1H-pyrrole-3-carboxamide is CNc1ccc(Nc2ccc(NC(=O)c3cc[nH]c3)cc2F)c(F)c1.
What is the InChIKey of N-[3-fluoro-4-[2-fluoro-4-(methylamino)anilino]phenyl]-1H-pyrrole-3-carboxamide?
The InChIKey is CHMITQYAYTUUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O/c1-21-12-2-4-16(14(19)8-12)24-17-5-3-13(9-15(17)20)23-18(25)11-6-7-22-10-11/h2-10,21-22,24H,1H3,(H,23,25).
What are the key properties of N-[3-fluoro-4-[2-fluoro-4-(methylamino)anilino]phenyl]-1H-pyrrole-3-carboxamide?
N-[3-fluoro-4-[2-fluoro-4-(methylamino)anilino]phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 342.35 g/mol, XLogP of 4.33, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[2-fluoro-4-(methylamino)anilino]phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 139398477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).