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

C27H15ClF6N6O2 — CID 171578053

IUPACN-[7-(2-chloro-5-fluorophenyl)-11-(5-fluoro-1H-pyrazol-4-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCn1nc2c(-c3cn[nH]c3F)cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c2c1C(=O)NC3c1cc(F)ccc1Cl
InChIInChI=1S/C27H15ClF6N6O2/c1-40-23-20-19(21(37-26(23)42)15-7-12(29)2-3-17(15)28)18(8-14(22(20)39-40)16-9-35-38-24(16)31)36-25(41)10-4-11(27(32,33)34)6-13(30)5-10/h2-9,21H,1H3,(H,35,38)(H,36,41)(H,37,42)
InChIKeyKKFMLXSFWZQYAD-UHFFFAOYSA-N
MW604.90 g/mol
LogP6.14
Rot. Bonds4

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

N-[7-(2-chloro-5-fluorophenyl)-11-(5-fluoro-1H-pyrazol-4-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 171578053) has the molecular formula C27H15ClF6N6O2 and a molecular weight of 604.90 g/mol. Its IUPAC name is N-[7-(2-chloro-5-fluorophenyl)-11-(5-fluoro-1H-pyrazol-4-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[7-(2-chloro-5-fluorophenyl)-11-(5-fluoro-1H-pyrazol-4-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID171578053
Molecular FormulaC27H15ClF6N6O2
Molecular Weight604.90 g/mol
Exact Mass604.08
IUPAC NameN-[7-(2-chloro-5-fluorophenyl)-11-(5-fluoro-1H-pyrazol-4-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCn1nc2c(-c3cn[nH]c3F)cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c2c1C(=O)NC3c1cc(F)ccc1Cl
InChIInChI=1S/C27H15ClF6N6O2/c1-40-23-20-19(21(37-26(23)42)15-7-12(29)2-3-17(15)28)18(8-14(22(20)39-40)16-9-35-38-24(16)31)36-25(41)10-4-11(27(32,33)34)6-13(30)5-10/h2-9,21H,1H3,(H,35,38)(H,36,41)(H,37,42)
InChIKeyKKFMLXSFWZQYAD-UHFFFAOYSA-N
XLogP6.14
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.90
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[7-(2-chloro-5-fluorophenyl)-5-oxo-3-propan-2-yl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 171918949
N-[6-(2-chloro-5-fluorophenyl)-3-formyl-2-methyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750006
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-[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-[5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619662
N-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide
CID 166821992
N-[6-(2-chloro-5-fluorophenyl)-2-methyl-8-oxo-3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176890518
N-[5-(2-chloro-5-fluorophenyl)-2-(1-methylpyrazol-4-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821970
N-[6-acetamido-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822636
N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(1-methyl-2-oxo-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821906
N-[3-(2-chloro-5-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822147
methyl 1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindole-5-carboxylate
CID 163980333

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-chloro-5-fluorophenyl)-11-(5-fluoro-1H-pyrazol-4-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[7-(2-chloro-5-fluorophenyl)-11-(5-fluoro-1H-pyrazol-4-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 171578053) is N-[7-(2-chloro-5-fluorophenyl)-11-(5-fluoro-1H-pyrazol-4-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[7-(2-chloro-5-fluorophenyl)-11-(5-fluoro-1H-pyrazol-4-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[7-(2-chloro-5-fluorophenyl)-11-(5-fluoro-1H-pyrazol-4-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cn1nc2c(-c3cn[nH]c3F)cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c2c1C(=O)NC3c1cc(F)ccc1Cl.
What is the InChIKey of N-[7-(2-chloro-5-fluorophenyl)-11-(5-fluoro-1H-pyrazol-4-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is KKFMLXSFWZQYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15ClF6N6O2/c1-40-23-20-19(21(37-26(23)42)15-7-12(29)2-3-17(15)28)18(8-14(22(20)39-40)16-9-35-38-24(16)31)36-25(41)10-4-11(27(32,33)34)6-13(30)5-10/h2-9,21H,1H3,(H,35,38)(H,36,41)(H,37,42).
What are the key properties of N-[7-(2-chloro-5-fluorophenyl)-11-(5-fluoro-1H-pyrazol-4-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[7-(2-chloro-5-fluorophenyl)-11-(5-fluoro-1H-pyrazol-4-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 604.90 g/mol, XLogP of 6.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-chloro-5-fluorophenyl)-11-(5-fluoro-1H-pyrazol-4-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 171578053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).