4-[2-[4-chloro-3-(trifluoromethyl)anilino]quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide

C22H15ClF3N5O2 — CID 59254910

IUPAC4-[2-[4-chloro-3-(trifluoromethyl)anilino]quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)ncc3c2)ccn1
InChIInChI=1S/C22H15ClF3N5O2/c1-27-20(32)19-10-15(6-7-28-19)33-14-3-5-18-12(8-14)11-29-21(31-18)30-13-2-4-17(23)16(9-13)22(24,25)26/h2-11H,1H3,(H,27,32)(H,29,30,31)
InChIKeyBGDUXFIGBNQIDQ-UHFFFAOYSA-N
MW473.84 g/mol
LogP5.59
Rot. Bonds5

About 4-[2-[4-chloro-3-(trifluoromethyl)anilino]quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide

4-[2-[4-chloro-3-(trifluoromethyl)anilino]quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide (PubChem CID 59254910) has the molecular formula C22H15ClF3N5O2 and a molecular weight of 473.84 g/mol. Its IUPAC name is 4-[2-[4-chloro-3-(trifluoromethyl)anilino]quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[4-chloro-3-(trifluoromethyl)anilino]quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide
PubChem CID59254910
Molecular FormulaC22H15ClF3N5O2
Molecular Weight473.84 g/mol
Exact Mass473.09
IUPAC Name4-[2-[4-chloro-3-(trifluoromethyl)anilino]quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)ncc3c2)ccn1
InChIInChI=1S/C22H15ClF3N5O2/c1-27-20(32)19-10-15(6-7-28-19)33-14-3-5-18-12(8-14)11-29-21(31-18)30-13-2-4-17(23)16(9-13)22(24,25)26/h2-11H,1H3,(H,27,32)(H,29,30,31)
InChIKeyBGDUXFIGBNQIDQ-UHFFFAOYSA-N
XLogP5.59
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.84
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide (CID 59254910) is 4-[2-[4-chloro-3-(trifluoromethyl)anilino]quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)ncc3c2)ccn1.
What is the InChIKey of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide?
The InChIKey is BGDUXFIGBNQIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N5O2/c1-27-20(32)19-10-15(6-7-28-19)33-14-3-5-18-12(8-14)11-29-21(31-18)30-13-2-4-17(23)16(9-13)22(24,25)26/h2-11H,1H3,(H,27,32)(H,29,30,31).
What are the key properties of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide?
4-[2-[4-chloro-3-(trifluoromethyl)anilino]quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide has a molecular weight of 473.84 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 59254910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).