4-(4-bromo-2-fluoroanilino)-N-(cyclopropylmethyl)-5-fluoro-1-methyl-6-oxopyridine-3-carboxamide

C17H16BrF2N3O2 — CID 11603973

IUPAC4-(4-bromo-2-fluoroanilino)-N-(cyclopropylmethyl)-5-fluoro-1-methyl-6-oxopyridine-3-carboxamide
SMILESCn1cc(C(=O)NCC2CC2)c(Nc2ccc(Br)cc2F)c(F)c1=O
InChIInChI=1S/C17H16BrF2N3O2/c1-23-8-11(16(24)21-7-9-2-3-9)15(14(20)17(23)25)22-13-5-4-10(18)6-12(13)19/h4-6,8-9,22H,2-3,7H2,1H3,(H,21,24)
InChIKeyZGUHVKDCKAXIBK-UHFFFAOYSA-N
MW412.23 g/mol
LogP3.31
Rot. Bonds5

About 4-(4-bromo-2-fluoroanilino)-N-(cyclopropylmethyl)-5-fluoro-1-methyl-6-oxopyridine-3-carboxamide

4-(4-bromo-2-fluoroanilino)-N-(cyclopropylmethyl)-5-fluoro-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 11603973) has the molecular formula C17H16BrF2N3O2 and a molecular weight of 412.23 g/mol. Its IUPAC name is 4-(4-bromo-2-fluoroanilino)-N-(cyclopropylmethyl)-5-fluoro-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name4-(4-bromo-2-fluoroanilino)-N-(cyclopropylmethyl)-5-fluoro-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID11603973
Molecular FormulaC17H16BrF2N3O2
Molecular Weight412.23 g/mol
Exact Mass411.04
IUPAC Name4-(4-bromo-2-fluoroanilino)-N-(cyclopropylmethyl)-5-fluoro-1-methyl-6-oxopyridine-3-carboxamide
SMILESCn1cc(C(=O)NCC2CC2)c(Nc2ccc(Br)cc2F)c(F)c1=O
InChIInChI=1S/C17H16BrF2N3O2/c1-23-8-11(16(24)21-7-9-2-3-9)15(14(20)17(23)25)22-13-5-4-10(18)6-12(13)19/h4-6,8-9,22H,2-3,7H2,1H3,(H,21,24)
InChIKeyZGUHVKDCKAXIBK-UHFFFAOYSA-N
XLogP3.31
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluoroanilino)-N-(cyclopropylmethyl)-5-fluoro-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of 4-(4-bromo-2-fluoroanilino)-N-(cyclopropylmethyl)-5-fluoro-1-methyl-6-oxopyridine-3-carboxamide (CID 11603973) is 4-(4-bromo-2-fluoroanilino)-N-(cyclopropylmethyl)-5-fluoro-1-methyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 4-(4-bromo-2-fluoroanilino)-N-(cyclopropylmethyl)-5-fluoro-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for 4-(4-bromo-2-fluoroanilino)-N-(cyclopropylmethyl)-5-fluoro-1-methyl-6-oxopyridine-3-carboxamide is Cn1cc(C(=O)NCC2CC2)c(Nc2ccc(Br)cc2F)c(F)c1=O.
What is the InChIKey of 4-(4-bromo-2-fluoroanilino)-N-(cyclopropylmethyl)-5-fluoro-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is ZGUHVKDCKAXIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2N3O2/c1-23-8-11(16(24)21-7-9-2-3-9)15(14(20)17(23)25)22-13-5-4-10(18)6-12(13)19/h4-6,8-9,22H,2-3,7H2,1H3,(H,21,24).
What are the key properties of 4-(4-bromo-2-fluoroanilino)-N-(cyclopropylmethyl)-5-fluoro-1-methyl-6-oxopyridine-3-carboxamide?
4-(4-bromo-2-fluoroanilino)-N-(cyclopropylmethyl)-5-fluoro-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 412.23 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluoroanilino)-N-(cyclopropylmethyl)-5-fluoro-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 11603973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).