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

C23H14Cl2F5N5O3 — CID 163301046

IUPAC4,6-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3ncccc3C(F)(F)F)c(C(F)F)nc12
InChIInChI=1S/C23H14Cl2F5N5O3/c1-9-4-5-12(33-21(37)13-7-11(24)17(36)18(25)32-13)15-16(9)34-20(19(26)27)35(22(15)38)8-14-10(23(28,29)30)3-2-6-31-14/h2-7,19,36H,8H2,1H3,(H,33,37)
InChIKeyJNDXULVVCLTPLR-UHFFFAOYSA-N
MW574.29 g/mol
LogP5.76
Rot. Bonds5

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

4,6-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide (PubChem CID 163301046) has the molecular formula C23H14Cl2F5N5O3 and a molecular weight of 574.29 g/mol. Its IUPAC name is 4,6-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound Name4,6-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide
PubChem CID163301046
Molecular FormulaC23H14Cl2F5N5O3
Molecular Weight574.29 g/mol
Exact Mass573.04
IUPAC Name4,6-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3ncccc3C(F)(F)F)c(C(F)F)nc12
InChIInChI=1S/C23H14Cl2F5N5O3/c1-9-4-5-12(33-21(37)13-7-11(24)17(36)18(25)32-13)15-16(9)34-20(19(26)27)35(22(15)38)8-14-10(23(28,29)30)3-2-6-31-14/h2-7,19,36H,8H2,1H3,(H,33,37)
InChIKeyJNDXULVVCLTPLR-UHFFFAOYSA-N
XLogP5.76
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.29
LogP ≤ 55.76
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-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide?
The IUPAC name of 4,6-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide (CID 163301046) is 4,6-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide.
What is the SMILES notation for 4,6-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide?
The canonical SMILES for 4,6-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide is Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3ncccc3C(F)(F)F)c(C(F)F)nc12.
What is the InChIKey of 4,6-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide?
The InChIKey is JNDXULVVCLTPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2F5N5O3/c1-9-4-5-12(33-21(37)13-7-11(24)17(36)18(25)32-13)15-16(9)34-20(19(26)27)35(22(15)38)8-14-10(23(28,29)30)3-2-6-31-14/h2-7,19,36H,8H2,1H3,(H,33,37).
What are the key properties of 4,6-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide?
4,6-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide has a molecular weight of 574.29 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 163301046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).