4,6-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide

C23H14Cl2F4N4O3 — CID 163301078

IUPAC4,6-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide
SMILESCc1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c(=O)n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C23H14Cl2F4N4O3/c1-10-30-18-14(26)6-7-15(32-21(35)16-8-13(24)19(34)20(25)31-16)17(18)22(36)33(10)9-11-4-2-3-5-12(11)23(27,28)29/h2-8,34H,9H2,1H3,(H,32,35)
InChIKeyWPRYOKZVYBHMHZ-UHFFFAOYSA-N
MW541.29 g/mol
LogP5.57
Rot. Bonds4

About 4,6-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide

4,6-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide (PubChem CID 163301078) has the molecular formula C23H14Cl2F4N4O3 and a molecular weight of 541.29 g/mol. Its IUPAC name is 4,6-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound Name4,6-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide
PubChem CID163301078
Molecular FormulaC23H14Cl2F4N4O3
Molecular Weight541.29 g/mol
Exact Mass540.04
IUPAC Name4,6-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide
SMILESCc1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c(=O)n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C23H14Cl2F4N4O3/c1-10-30-18-14(26)6-7-15(32-21(35)16-8-13(24)19(34)20(25)31-16)17(18)22(36)33(10)9-11-4-2-3-5-12(11)23(27,28)29/h2-8,34H,9H2,1H3,(H,32,35)
InChIKeyWPRYOKZVYBHMHZ-UHFFFAOYSA-N
XLogP5.57
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.29
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide?
The IUPAC name of 4,6-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide (CID 163301078) is 4,6-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide.
What is the SMILES notation for 4,6-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide?
The canonical SMILES for 4,6-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide is Cc1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c(=O)n1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 4,6-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide?
The InChIKey is WPRYOKZVYBHMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2F4N4O3/c1-10-30-18-14(26)6-7-15(32-21(35)16-8-13(24)19(34)20(25)31-16)17(18)22(36)33(10)9-11-4-2-3-5-12(11)23(27,28)29/h2-8,34H,9H2,1H3,(H,32,35).
What are the key properties of 4,6-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide?
4,6-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide has a molecular weight of 541.29 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 163301078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).