4-chloro-2-fluoro-6-[3-[5-[methyl(4-methylpentyl)carbamoyl]-2-pyridinyl]-2-oxo-1,3-diazinane-1-carbonyl]benzoic acid

C25H28ClFN4O5 — CID 69400208

IUPAC4-chloro-2-fluoro-6-[3-[5-[methyl(4-methylpentyl)carbamoyl]-2-pyridinyl]-2-oxo-1,3-diazinane-1-carbonyl]benzoic acid
SMILESCC(C)CCCN(C)C(=O)c1ccc(N2CCCN(C(=O)c3cc(Cl)cc(F)c3C(=O)O)C2=O)nc1
InChIInChI=1S/C25H28ClFN4O5/c1-15(2)6-4-9-29(3)22(32)16-7-8-20(28-14-16)30-10-5-11-31(25(30)36)23(33)18-12-17(26)13-19(27)21(18)24(34)35/h7-8,12-15H,4-6,9-11H2,1-3H3,(H,34,35)
InChIKeyNFCXXLOZKWSMAO-UHFFFAOYSA-N
MW518.97 g/mol
LogP4.55
Rot. Bonds8

About 4-chloro-2-fluoro-6-[3-[5-[methyl(4-methylpentyl)carbamoyl]-2-pyridinyl]-2-oxo-1,3-diazinane-1-carbonyl]benzoic acid

4-chloro-2-fluoro-6-[3-[5-[methyl(4-methylpentyl)carbamoyl]-2-pyridinyl]-2-oxo-1,3-diazinane-1-carbonyl]benzoic acid (PubChem CID 69400208) has the molecular formula C25H28ClFN4O5 and a molecular weight of 518.97 g/mol. Its IUPAC name is 4-chloro-2-fluoro-6-[3-[5-[methyl(4-methylpentyl)carbamoyl]-2-pyridinyl]-2-oxo-1,3-diazinane-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-fluoro-6-[3-[5-[methyl(4-methylpentyl)carbamoyl]-2-pyridinyl]-2-oxo-1,3-diazinane-1-carbonyl]benzoic acid
PubChem CID69400208
Molecular FormulaC25H28ClFN4O5
Molecular Weight518.97 g/mol
Exact Mass518.17
IUPAC Name4-chloro-2-fluoro-6-[3-[5-[methyl(4-methylpentyl)carbamoyl]-2-pyridinyl]-2-oxo-1,3-diazinane-1-carbonyl]benzoic acid
SMILESCC(C)CCCN(C)C(=O)c1ccc(N2CCCN(C(=O)c3cc(Cl)cc(F)c3C(=O)O)C2=O)nc1
InChIInChI=1S/C25H28ClFN4O5/c1-15(2)6-4-9-29(3)22(32)16-7-8-20(28-14-16)30-10-5-11-31(25(30)36)23(33)18-12-17(26)13-19(27)21(18)24(34)35/h7-8,12-15H,4-6,9-11H2,1-3H3,(H,34,35)
InChIKeyNFCXXLOZKWSMAO-UHFFFAOYSA-N
XLogP4.55
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.97
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-6-[3-[5-[methyl(4-methylpentyl)carbamoyl]-2-pyridinyl]-2-oxo-1,3-diazinane-1-carbonyl]benzoic acid?
The IUPAC name of 4-chloro-2-fluoro-6-[3-[5-[methyl(4-methylpentyl)carbamoyl]-2-pyridinyl]-2-oxo-1,3-diazinane-1-carbonyl]benzoic acid (CID 69400208) is 4-chloro-2-fluoro-6-[3-[5-[methyl(4-methylpentyl)carbamoyl]-2-pyridinyl]-2-oxo-1,3-diazinane-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-chloro-2-fluoro-6-[3-[5-[methyl(4-methylpentyl)carbamoyl]-2-pyridinyl]-2-oxo-1,3-diazinane-1-carbonyl]benzoic acid?
The canonical SMILES for 4-chloro-2-fluoro-6-[3-[5-[methyl(4-methylpentyl)carbamoyl]-2-pyridinyl]-2-oxo-1,3-diazinane-1-carbonyl]benzoic acid is CC(C)CCCN(C)C(=O)c1ccc(N2CCCN(C(=O)c3cc(Cl)cc(F)c3C(=O)O)C2=O)nc1.
What is the InChIKey of 4-chloro-2-fluoro-6-[3-[5-[methyl(4-methylpentyl)carbamoyl]-2-pyridinyl]-2-oxo-1,3-diazinane-1-carbonyl]benzoic acid?
The InChIKey is NFCXXLOZKWSMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O5/c1-15(2)6-4-9-29(3)22(32)16-7-8-20(28-14-16)30-10-5-11-31(25(30)36)23(33)18-12-17(26)13-19(27)21(18)24(34)35/h7-8,12-15H,4-6,9-11H2,1-3H3,(H,34,35).
What are the key properties of 4-chloro-2-fluoro-6-[3-[5-[methyl(4-methylpentyl)carbamoyl]-2-pyridinyl]-2-oxo-1,3-diazinane-1-carbonyl]benzoic acid?
4-chloro-2-fluoro-6-[3-[5-[methyl(4-methylpentyl)carbamoyl]-2-pyridinyl]-2-oxo-1,3-diazinane-1-carbonyl]benzoic acid has a molecular weight of 518.97 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-6-[3-[5-[methyl(4-methylpentyl)carbamoyl]-2-pyridinyl]-2-oxo-1,3-diazinane-1-carbonyl]benzoic acid is sourced from PubChem (CID 69400208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).