N-[4-(azetidin-1-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide

C28H24ClF3N6O3 — CID 177344827

IUPACN-[4-(azetidin-1-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide
SMILESCOCC(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc3c(N4CCC4)nc(-c4cncc(C(F)(F)F)c4)nc3c2)c1
InChIInChI=1S/C28H24ClF3N6O3/c1-41-15-24(39)34-12-16-3-6-22(29)21(9-16)27(40)35-19-4-5-20-23(11-19)36-25(37-26(20)38-7-2-8-38)17-10-18(14-33-13-17)28(30,31)32/h3-6,9-11,13-14H,2,7-8,12,15H2,1H3,(H,34,39)(H,35,40)
InChIKeyNCHCYXAXQSHZJI-UHFFFAOYSA-N
MW584.99 g/mol
LogP5.09
Rot. Bonds8

About N-[4-(azetidin-1-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide

N-[4-(azetidin-1-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide (PubChem CID 177344827) has the molecular formula C28H24ClF3N6O3 and a molecular weight of 584.99 g/mol. Its IUPAC name is N-[4-(azetidin-1-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[4-(azetidin-1-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide
PubChem CID177344827
Molecular FormulaC28H24ClF3N6O3
Molecular Weight584.99 g/mol
Exact Mass584.16
IUPAC NameN-[4-(azetidin-1-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide
SMILESCOCC(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc3c(N4CCC4)nc(-c4cncc(C(F)(F)F)c4)nc3c2)c1
InChIInChI=1S/C28H24ClF3N6O3/c1-41-15-24(39)34-12-16-3-6-22(29)21(9-16)27(40)35-19-4-5-20-23(11-19)36-25(37-26(20)38-7-2-8-38)17-10-18(14-33-13-17)28(30,31)32/h3-6,9-11,13-14H,2,7-8,12,15H2,1H3,(H,34,39)(H,35,40)
InChIKeyNCHCYXAXQSHZJI-UHFFFAOYSA-N
XLogP5.09
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.99
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(azetidin-1-yl)-2-(2-fluorophenyl)quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide
CID 177344951
N-[4-(azetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 177344831
2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide
CID 177344804
N-[4-(azetidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-7-yl]-2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]benzamide
CID 177344890
N-[4-(azetidin-1-yl)-2-phenylquinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide
CID 177344701
2-chloro-5-[[(2-methoxyacetyl)amino]methyl]-N-[4-(methylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide
CID 177344937
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide;hydrochloride
CID 177344920
N-[4-(azetidin-1-yl)-2-(2-methylphenyl)quinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide
CID 177344923
5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-(trifluoromethyl)benzamide
CID 177344715
2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-5-[(3,3,3-trifluoropropanoylamino)methyl]benzamide
CID 177344641
5-(aminomethyl)-2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide
CID 177344616
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4-(methylamino)quinazolin-7-yl]benzamide
CID 177344655

Frequently Asked Questions

What is the IUPAC name of N-[4-(azetidin-1-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide?
The IUPAC name of N-[4-(azetidin-1-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide (CID 177344827) is N-[4-(azetidin-1-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide.
What is the SMILES notation for N-[4-(azetidin-1-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide?
The canonical SMILES for N-[4-(azetidin-1-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide is COCC(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc3c(N4CCC4)nc(-c4cncc(C(F)(F)F)c4)nc3c2)c1.
What is the InChIKey of N-[4-(azetidin-1-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide?
The InChIKey is NCHCYXAXQSHZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N6O3/c1-41-15-24(39)34-12-16-3-6-22(29)21(9-16)27(40)35-19-4-5-20-23(11-19)36-25(37-26(20)38-7-2-8-38)17-10-18(14-33-13-17)28(30,31)32/h3-6,9-11,13-14H,2,7-8,12,15H2,1H3,(H,34,39)(H,35,40).
What are the key properties of N-[4-(azetidin-1-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide?
N-[4-(azetidin-1-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide has a molecular weight of 584.99 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azetidin-1-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide is sourced from PubChem (CID 177344827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).