4,6-dichloro-5-hydroxy-N-[8-methyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide

C23H15Cl2F3N4O4 — CID 163300995

IUPAC4,6-dichloro-5-hydroxy-N-[8-methyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3ccccc3OC(F)(F)F)cnc12
InChIInChI=1S/C23H15Cl2F3N4O4/c1-11-6-7-14(31-21(34)15-8-13(24)19(33)20(25)30-15)17-18(11)29-10-32(22(17)35)9-12-4-2-3-5-16(12)36-23(26,27)28/h2-8,10,33H,9H2,1H3,(H,31,34)
InChIKeyNIVNGAMTKIRFQO-UHFFFAOYSA-N
MW539.30 g/mol
LogP5.31
Rot. Bonds5

About 4,6-dichloro-5-hydroxy-N-[8-methyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide

4,6-dichloro-5-hydroxy-N-[8-methyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide (PubChem CID 163300995) has the molecular formula C23H15Cl2F3N4O4 and a molecular weight of 539.30 g/mol. Its IUPAC name is 4,6-dichloro-5-hydroxy-N-[8-methyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4,6-dichloro-5-hydroxy-N-[8-methyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide
PubChem CID163300995
Molecular FormulaC23H15Cl2F3N4O4
Molecular Weight539.30 g/mol
Exact Mass538.04
IUPAC Name4,6-dichloro-5-hydroxy-N-[8-methyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3ccccc3OC(F)(F)F)cnc12
InChIInChI=1S/C23H15Cl2F3N4O4/c1-11-6-7-14(31-21(34)15-8-13(24)19(33)20(25)30-15)17-18(11)29-10-32(22(17)35)9-12-4-2-3-5-16(12)36-23(26,27)28/h2-8,10,33H,9H2,1H3,(H,31,34)
InChIKeyNIVNGAMTKIRFQO-UHFFFAOYSA-N
XLogP5.31
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.30
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-5-hydroxy-N-[8-methyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide?
The IUPAC name of 4,6-dichloro-5-hydroxy-N-[8-methyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide (CID 163300995) is 4,6-dichloro-5-hydroxy-N-[8-methyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4,6-dichloro-5-hydroxy-N-[8-methyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide?
The canonical SMILES for 4,6-dichloro-5-hydroxy-N-[8-methyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide is Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3ccccc3OC(F)(F)F)cnc12.
What is the InChIKey of 4,6-dichloro-5-hydroxy-N-[8-methyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide?
The InChIKey is NIVNGAMTKIRFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2F3N4O4/c1-11-6-7-14(31-21(34)15-8-13(24)19(33)20(25)30-15)17-18(11)29-10-32(22(17)35)9-12-4-2-3-5-16(12)36-23(26,27)28/h2-8,10,33H,9H2,1H3,(H,31,34).
What are the key properties of 4,6-dichloro-5-hydroxy-N-[8-methyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide?
4,6-dichloro-5-hydroxy-N-[8-methyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide has a molecular weight of 539.30 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-hydroxy-N-[8-methyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 163300995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).