N-[5-amino-9-(2-chloro-5-fluorophenyl)-3,3-difluoro-11-oxo-1,6,10-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C23H13ClF7N5O2 — CID 171578113

IUPACN-[5-amino-9-(2-chloro-5-fluorophenyl)-3,3-difluoro-11-oxo-1,6,10-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESNc1nc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c3c1C(F)(F)CN3C(=O)NC2c1cc(F)ccc1Cl
InChIInChI=1S/C23H13ClF7N5O2/c24-13-2-1-10(25)6-12(13)16-14-17-15(22(27,28)7-36(17)21(38)33-16)18(32)34-19(14)35-20(37)8-3-9(23(29,30)31)5-11(26)4-8/h1-6,16H,7H2,(H,33,38)(H3,32,34,35,37)
InChIKeyJPRSSCSGJCWXKI-UHFFFAOYSA-N
MW559.83 g/mol
LogP5.59
Rot. Bonds3

About N-[5-amino-9-(2-chloro-5-fluorophenyl)-3,3-difluoro-11-oxo-1,6,10-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[5-amino-9-(2-chloro-5-fluorophenyl)-3,3-difluoro-11-oxo-1,6,10-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 171578113) has the molecular formula C23H13ClF7N5O2 and a molecular weight of 559.83 g/mol. Its IUPAC name is N-[5-amino-9-(2-chloro-5-fluorophenyl)-3,3-difluoro-11-oxo-1,6,10-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-amino-9-(2-chloro-5-fluorophenyl)-3,3-difluoro-11-oxo-1,6,10-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID171578113
Molecular FormulaC23H13ClF7N5O2
Molecular Weight559.83 g/mol
Exact Mass559.06
IUPAC NameN-[5-amino-9-(2-chloro-5-fluorophenyl)-3,3-difluoro-11-oxo-1,6,10-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESNc1nc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c3c1C(F)(F)CN3C(=O)NC2c1cc(F)ccc1Cl
InChIInChI=1S/C23H13ClF7N5O2/c24-13-2-1-10(25)6-12(13)16-14-17-15(22(27,28)7-36(17)21(38)33-16)18(32)34-19(14)35-20(37)8-3-9(23(29,30)31)5-11(26)4-8/h1-6,16H,7H2,(H,33,38)(H3,32,34,35,37)
InChIKeyJPRSSCSGJCWXKI-UHFFFAOYSA-N
XLogP5.59
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.83
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[5-amino-9-(2-chloro-5-fluorophenyl)-3,3-difluoro-11-oxo-1,6,10-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 171578063
N-[5-(3-amino-1H-indazol-5-yl)-9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 171577892
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-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-[9-(2-chloro-5-fluorophenyl)-5-(3-methyl-4-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 171577888
(8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylic acid
CID 166482151
N-[5-(2-chloro-5-fluorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821552
N-[9-(2-chloro-5-fluorophenyl)-5-(1-cyclopropylpyrazol-4-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 171577945
N-[(5S)-5-(2-chloro-5-fluorophenyl)-2-(2-hydroxypropan-2-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619544
N-[(3S)-6-(2-aminopyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821663
N-[3-(2-chloro-5-fluorophenyl)-6-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619719
N-[(8R)-8-(2-chloro-5-fluorophenyl)-3-(N'-methylcarbamimidoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166483002

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-9-(2-chloro-5-fluorophenyl)-3,3-difluoro-11-oxo-1,6,10-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-amino-9-(2-chloro-5-fluorophenyl)-3,3-difluoro-11-oxo-1,6,10-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 171578113) is N-[5-amino-9-(2-chloro-5-fluorophenyl)-3,3-difluoro-11-oxo-1,6,10-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-amino-9-(2-chloro-5-fluorophenyl)-3,3-difluoro-11-oxo-1,6,10-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-amino-9-(2-chloro-5-fluorophenyl)-3,3-difluoro-11-oxo-1,6,10-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Nc1nc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c3c1C(F)(F)CN3C(=O)NC2c1cc(F)ccc1Cl.
What is the InChIKey of N-[5-amino-9-(2-chloro-5-fluorophenyl)-3,3-difluoro-11-oxo-1,6,10-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is JPRSSCSGJCWXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF7N5O2/c24-13-2-1-10(25)6-12(13)16-14-17-15(22(27,28)7-36(17)21(38)33-16)18(32)34-19(14)35-20(37)8-3-9(23(29,30)31)5-11(26)4-8/h1-6,16H,7H2,(H,33,38)(H3,32,34,35,37).
What are the key properties of N-[5-amino-9-(2-chloro-5-fluorophenyl)-3,3-difluoro-11-oxo-1,6,10-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[5-amino-9-(2-chloro-5-fluorophenyl)-3,3-difluoro-11-oxo-1,6,10-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 559.83 g/mol, XLogP of 5.59, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-9-(2-chloro-5-fluorophenyl)-3,3-difluoro-11-oxo-1,6,10-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 171578113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).