1-[2-(4-chloro-2-fluorophenyl)-3-pyridinyl]-6-[[5-pyridin-2-ylsulfinyl-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one

C30H16ClF4N5O3S — CID 58439362

IUPAC1-[2-(4-chloro-2-fluorophenyl)-3-pyridinyl]-6-[[5-pyridin-2-ylsulfinyl-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESO=c1ncn(-c2cccnc2-c2ccc(Cl)cc2F)c2ccc(Oc3ncc(S(=O)c4ccccn4)cc3C(F)(F)F)cc12
InChIInChI=1S/C30H16ClF4N5O3S/c31-17-6-8-20(23(32)12-17)27-25(4-3-11-37-27)40-16-39-28(41)21-13-18(7-9-24(21)40)43-29-22(30(33,34)35)14-19(15-38-29)44(42)26-5-1-2-10-36-26/h1-16H
InChIKeyZXFUQQBMOXMRQI-UHFFFAOYSA-N
MW638.00 g/mol
LogP7.01
Rot. Bonds6

About 1-[2-(4-chloro-2-fluorophenyl)-3-pyridinyl]-6-[[5-pyridin-2-ylsulfinyl-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one

1-[2-(4-chloro-2-fluorophenyl)-3-pyridinyl]-6-[[5-pyridin-2-ylsulfinyl-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (PubChem CID 58439362) has the molecular formula C30H16ClF4N5O3S and a molecular weight of 638.00 g/mol. Its IUPAC name is 1-[2-(4-chloro-2-fluorophenyl)-3-pyridinyl]-6-[[5-pyridin-2-ylsulfinyl-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.

Molecular Properties

Compound Name1-[2-(4-chloro-2-fluorophenyl)-3-pyridinyl]-6-[[5-pyridin-2-ylsulfinyl-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
PubChem CID58439362
Molecular FormulaC30H16ClF4N5O3S
Molecular Weight638.00 g/mol
Exact Mass637.06
IUPAC Name1-[2-(4-chloro-2-fluorophenyl)-3-pyridinyl]-6-[[5-pyridin-2-ylsulfinyl-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESO=c1ncn(-c2cccnc2-c2ccc(Cl)cc2F)c2ccc(Oc3ncc(S(=O)c4ccccn4)cc3C(F)(F)F)cc12
InChIInChI=1S/C30H16ClF4N5O3S/c31-17-6-8-20(23(32)12-17)27-25(4-3-11-37-27)40-16-39-28(41)21-13-18(7-9-24(21)40)43-29-22(30(33,34)35)14-19(15-38-29)44(42)26-5-1-2-10-36-26/h1-16H
InChIKeyZXFUQQBMOXMRQI-UHFFFAOYSA-N
XLogP7.01
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.00
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-(4-chloro-2-fluorophenyl)-3-pyridinyl]-6-[[5-pyridin-2-ylsulfinyl-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one with MolForge

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Related Compounds

1-[1-(2,4-difluorophenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 58439662
1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyquinazolin-4-one
CID 162588667
1-(cyclopentylmethyl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 71712749
1-[(2-bromophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 58439463
6-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]quinazolin-4-one
CID 58439316
1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 58439252
2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 158618148
ethyl (E)-3-[6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 58439720
6-[[5-[2-(1,3-benzothiazol-6-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 58439380
2-(4-chloro-2-fluorophenyl)pyridin-3-ol
CID 83130990
5-bromo-3-chloro-2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyridine
CID 103583775
6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 71713341

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2-fluorophenyl)-3-pyridinyl]-6-[[5-pyridin-2-ylsulfinyl-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The IUPAC name of 1-[2-(4-chloro-2-fluorophenyl)-3-pyridinyl]-6-[[5-pyridin-2-ylsulfinyl-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (CID 58439362) is 1-[2-(4-chloro-2-fluorophenyl)-3-pyridinyl]-6-[[5-pyridin-2-ylsulfinyl-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.
What is the SMILES notation for 1-[2-(4-chloro-2-fluorophenyl)-3-pyridinyl]-6-[[5-pyridin-2-ylsulfinyl-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The canonical SMILES for 1-[2-(4-chloro-2-fluorophenyl)-3-pyridinyl]-6-[[5-pyridin-2-ylsulfinyl-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is O=c1ncn(-c2cccnc2-c2ccc(Cl)cc2F)c2ccc(Oc3ncc(S(=O)c4ccccn4)cc3C(F)(F)F)cc12.
What is the InChIKey of 1-[2-(4-chloro-2-fluorophenyl)-3-pyridinyl]-6-[[5-pyridin-2-ylsulfinyl-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The InChIKey is ZXFUQQBMOXMRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16ClF4N5O3S/c31-17-6-8-20(23(32)12-17)27-25(4-3-11-37-27)40-16-39-28(41)21-13-18(7-9-24(21)40)43-29-22(30(33,34)35)14-19(15-38-29)44(42)26-5-1-2-10-36-26/h1-16H.
What are the key properties of 1-[2-(4-chloro-2-fluorophenyl)-3-pyridinyl]-6-[[5-pyridin-2-ylsulfinyl-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
1-[2-(4-chloro-2-fluorophenyl)-3-pyridinyl]-6-[[5-pyridin-2-ylsulfinyl-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one has a molecular weight of 638.00 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-2-fluorophenyl)-3-pyridinyl]-6-[[5-pyridin-2-ylsulfinyl-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is sourced from PubChem (CID 58439362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).