6-fluoro-4-[1-[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide

C24H18F4N6O2 — CID 66762989

IUPAC6-fluoro-4-[1-[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide
SMILESCC(Nc1ncnc2c(C(N)=O)cc(F)cc12)c1cccc(NC(=O)c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C24H18F4N6O2/c1-12(33-22-18-9-15(25)8-17(21(29)35)20(18)31-11-32-22)13-3-2-4-16(7-13)34-23(36)14-5-6-19(30-10-14)24(26,27)28/h2-12H,1H3,(H2,29,35)(H,34,36)(H,31,32,33)
InChIKeyIGFVLPPIRBECDD-UHFFFAOYSA-N
MW498.44 g/mol
LogP4.71
Rot. Bonds6

About 6-fluoro-4-[1-[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide

6-fluoro-4-[1-[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide (PubChem CID 66762989) has the molecular formula C24H18F4N6O2 and a molecular weight of 498.44 g/mol. Its IUPAC name is 6-fluoro-4-[1-[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name6-fluoro-4-[1-[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide
PubChem CID66762989
Molecular FormulaC24H18F4N6O2
Molecular Weight498.44 g/mol
Exact Mass498.14
IUPAC Name6-fluoro-4-[1-[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide
SMILESCC(Nc1ncnc2c(C(N)=O)cc(F)cc12)c1cccc(NC(=O)c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C24H18F4N6O2/c1-12(33-22-18-9-15(25)8-17(21(29)35)20(18)31-11-32-22)13-3-2-4-16(7-13)34-23(36)14-5-6-19(30-10-14)24(26,27)28/h2-12H,1H3,(H2,29,35)(H,34,36)(H,31,32,33)
InChIKeyIGFVLPPIRBECDD-UHFFFAOYSA-N
XLogP4.71
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[1-[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide?
The IUPAC name of 6-fluoro-4-[1-[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide (CID 66762989) is 6-fluoro-4-[1-[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 6-fluoro-4-[1-[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide?
The canonical SMILES for 6-fluoro-4-[1-[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide is CC(Nc1ncnc2c(C(N)=O)cc(F)cc12)c1cccc(NC(=O)c2ccc(C(F)(F)F)nc2)c1.
What is the InChIKey of 6-fluoro-4-[1-[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide?
The InChIKey is IGFVLPPIRBECDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N6O2/c1-12(33-22-18-9-15(25)8-17(21(29)35)20(18)31-11-32-22)13-3-2-4-16(7-13)34-23(36)14-5-6-19(30-10-14)24(26,27)28/h2-12H,1H3,(H2,29,35)(H,34,36)(H,31,32,33).
What are the key properties of 6-fluoro-4-[1-[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide?
6-fluoro-4-[1-[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide has a molecular weight of 498.44 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[1-[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66762989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).