4-(3-chloro-4-fluoroanilino)-N-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)quinazoline-6-carboxamide

C23H16ClF4N5O — CID 67297980

IUPAC4-(3-chloro-4-fluoroanilino)-N-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)quinazoline-6-carboxamide
SMILESCN(CC(F)(F)F)C(=O)c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C23H16ClF4N5O/c1-33(12-23(26,27)28)22(34)13-4-7-19-16(9-13)21(30-15-5-6-18(25)17(24)10-15)32-20(31-19)14-3-2-8-29-11-14/h2-11H,12H2,1H3,(H,30,31,32)
InChIKeyLQWNBAFIDPAIIY-UHFFFAOYSA-N
MW489.86 g/mol
LogP5.86
Rot. Bonds5

About 4-(3-chloro-4-fluoroanilino)-N-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)quinazoline-6-carboxamide

4-(3-chloro-4-fluoroanilino)-N-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)quinazoline-6-carboxamide (PubChem CID 67297980) has the molecular formula C23H16ClF4N5O and a molecular weight of 489.86 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-N-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)quinazoline-6-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-N-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)quinazoline-6-carboxamide
PubChem CID67297980
Molecular FormulaC23H16ClF4N5O
Molecular Weight489.86 g/mol
Exact Mass489.10
IUPAC Name4-(3-chloro-4-fluoroanilino)-N-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)quinazoline-6-carboxamide
SMILESCN(CC(F)(F)F)C(=O)c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C23H16ClF4N5O/c1-33(12-23(26,27)28)22(34)13-4-7-19-16(9-13)21(30-15-5-6-18(25)17(24)10-15)32-20(31-19)14-3-2-8-29-11-14/h2-11H,12H2,1H3,(H,30,31,32)
InChIKeyLQWNBAFIDPAIIY-UHFFFAOYSA-N
XLogP5.86
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.86
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)quinazoline-6-carboxamide?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)quinazoline-6-carboxamide (CID 67297980) is 4-(3-chloro-4-fluoroanilino)-N-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)quinazoline-6-carboxamide.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-N-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)quinazoline-6-carboxamide?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-N-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)quinazoline-6-carboxamide is CN(CC(F)(F)F)C(=O)c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-N-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)quinazoline-6-carboxamide?
The InChIKey is LQWNBAFIDPAIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF4N5O/c1-33(12-23(26,27)28)22(34)13-4-7-19-16(9-13)21(30-15-5-6-18(25)17(24)10-15)32-20(31-19)14-3-2-8-29-11-14/h2-11H,12H2,1H3,(H,30,31,32).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-N-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)quinazoline-6-carboxamide?
4-(3-chloro-4-fluoroanilino)-N-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)quinazoline-6-carboxamide has a molecular weight of 489.86 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-N-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)quinazoline-6-carboxamide is sourced from PubChem (CID 67297980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).