N-[8-(2-chloro-5-fluorobenzoyl)-9-cyano-5,10-dihydroimidazo[2,1-b]quinazolin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C26H13ClF5N5O2 — CID 177201693

IUPACN-[8-(2-chloro-5-fluorobenzoyl)-9-cyano-5,10-dihydroimidazo[2,1-b]quinazolin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESN#Cc1c2c(cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c1C(=O)c1cc(F)ccc1Cl)Cn1ccnc1N2
InChIInChI=1S/C26H13ClF5N5O2/c27-19-2-1-15(28)9-17(19)23(38)21-18(10-33)22-13(11-37-4-3-34-25(37)36-22)7-20(21)35-24(39)12-5-14(26(30,31)32)8-16(29)6-12/h1-9H,11H2,(H,34,36)(H,35,39)
InChIKeyVVHDMDCFQVFVGF-UHFFFAOYSA-N
MW557.87 g/mol
LogP6.29
Rot. Bonds4

About N-[8-(2-chloro-5-fluorobenzoyl)-9-cyano-5,10-dihydroimidazo[2,1-b]quinazolin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[8-(2-chloro-5-fluorobenzoyl)-9-cyano-5,10-dihydroimidazo[2,1-b]quinazolin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 177201693) has the molecular formula C26H13ClF5N5O2 and a molecular weight of 557.87 g/mol. Its IUPAC name is N-[8-(2-chloro-5-fluorobenzoyl)-9-cyano-5,10-dihydroimidazo[2,1-b]quinazolin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[8-(2-chloro-5-fluorobenzoyl)-9-cyano-5,10-dihydroimidazo[2,1-b]quinazolin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID177201693
Molecular FormulaC26H13ClF5N5O2
Molecular Weight557.87 g/mol
Exact Mass557.07
IUPAC NameN-[8-(2-chloro-5-fluorobenzoyl)-9-cyano-5,10-dihydroimidazo[2,1-b]quinazolin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESN#Cc1c2c(cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c1C(=O)c1cc(F)ccc1Cl)Cn1ccnc1N2
InChIInChI=1S/C26H13ClF5N5O2/c27-19-2-1-15(28)9-17(19)23(38)21-18(10-33)22-13(11-37-4-3-34-25(37)36-22)7-20(21)35-24(39)12-5-14(26(30,31)32)8-16(29)6-12/h1-9H,11H2,(H,34,36)(H,35,39)
InChIKeyVVHDMDCFQVFVGF-UHFFFAOYSA-N
XLogP6.29
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.87
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-1-methyl-3-(oxetan-3-yl)-2-oxobenzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 177201025
N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-2-imino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 177201930
N-[7-(2-chloro-5-fluorobenzoyl)-8-cyano-2-oxo-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)-3H-quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 175994809
N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-3-(3,3-difluoropropyl)-2-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750689
tert-butyl N-[[4-(2-chloro-5-fluorobenzoyl)-3-cyano-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]methyl]-N-(2,2-difluoroethyl)carbamate
CID 170750947
N-[7-(2-chloro-5-fluorophenyl)-2,9-dioxo-3,4,7,8-tetrahydro-1H-pyrrolo[3,4-h]quinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 174313731
N-[5-(2-chloro-5-fluorophenyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 169177685
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822093
N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176620070
N-[5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619662
N-[5-(2-chloro-5-fluorophenyl)-3-oxo-4-azatricyclo[7.6.0.02,6]pentadeca-1,6,8-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750966
N-[7-(2-chloro-5-fluorophenyl)-4-(2,2-difluoroethyl)-2,9-dioxo-1,3,7,8-tetrahydropyrrolo[3,4-f]quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 175994790

Frequently Asked Questions

What is the IUPAC name of N-[8-(2-chloro-5-fluorobenzoyl)-9-cyano-5,10-dihydroimidazo[2,1-b]quinazolin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[8-(2-chloro-5-fluorobenzoyl)-9-cyano-5,10-dihydroimidazo[2,1-b]quinazolin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 177201693) is N-[8-(2-chloro-5-fluorobenzoyl)-9-cyano-5,10-dihydroimidazo[2,1-b]quinazolin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[8-(2-chloro-5-fluorobenzoyl)-9-cyano-5,10-dihydroimidazo[2,1-b]quinazolin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[8-(2-chloro-5-fluorobenzoyl)-9-cyano-5,10-dihydroimidazo[2,1-b]quinazolin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is N#Cc1c2c(cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c1C(=O)c1cc(F)ccc1Cl)Cn1ccnc1N2.
What is the InChIKey of N-[8-(2-chloro-5-fluorobenzoyl)-9-cyano-5,10-dihydroimidazo[2,1-b]quinazolin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is VVHDMDCFQVFVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13ClF5N5O2/c27-19-2-1-15(28)9-17(19)23(38)21-18(10-33)22-13(11-37-4-3-34-25(37)36-22)7-20(21)35-24(39)12-5-14(26(30,31)32)8-16(29)6-12/h1-9H,11H2,(H,34,36)(H,35,39).
What are the key properties of N-[8-(2-chloro-5-fluorobenzoyl)-9-cyano-5,10-dihydroimidazo[2,1-b]quinazolin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[8-(2-chloro-5-fluorobenzoyl)-9-cyano-5,10-dihydroimidazo[2,1-b]quinazolin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 557.87 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(2-chloro-5-fluorobenzoyl)-9-cyano-5,10-dihydroimidazo[2,1-b]quinazolin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 177201693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).