N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(2-hydroxypropan-2-yl)benzamide

C30H23ClF5N5O3 — CID 171577994

IUPACN-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(2-hydroxypropan-2-yl)benzamide
SMILESCC(C)(O)c1cc(F)cc(C(=O)Nc2cc(-c3cc(C(F)(F)F)[nH]n3)c3c4c2C(c2cc(F)ccc2Cl)NC(=O)N4CC3)c1
InChIInChI=1S/C30H23ClF5N5O3/c1-29(2,44)14-7-13(8-16(33)9-14)27(42)37-22-11-18(21-12-23(40-39-21)30(34,35)36)17-5-6-41-26(17)24(22)25(38-28(41)43)19-10-15(32)3-4-20(19)31/h3-4,7-12,25,44H,5-6H2,1-2H3,(H,37,42)(H,38,43)(H,39,40)
InChIKeyBFBGEKBLPVMUOC-UHFFFAOYSA-N
MW631.99 g/mol
LogP6.68
Rot. Bonds5

About N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(2-hydroxypropan-2-yl)benzamide

N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(2-hydroxypropan-2-yl)benzamide (PubChem CID 171577994) has the molecular formula C30H23ClF5N5O3 and a molecular weight of 631.99 g/mol. Its IUPAC name is N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(2-hydroxypropan-2-yl)benzamide.

Molecular Properties

Compound NameN-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(2-hydroxypropan-2-yl)benzamide
PubChem CID171577994
Molecular FormulaC30H23ClF5N5O3
Molecular Weight631.99 g/mol
Exact Mass631.14
IUPAC NameN-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(2-hydroxypropan-2-yl)benzamide
SMILESCC(C)(O)c1cc(F)cc(C(=O)Nc2cc(-c3cc(C(F)(F)F)[nH]n3)c3c4c2C(c2cc(F)ccc2Cl)NC(=O)N4CC3)c1
InChIInChI=1S/C30H23ClF5N5O3/c1-29(2,44)14-7-13(8-16(33)9-14)27(42)37-22-11-18(21-12-23(40-39-21)30(34,35)36)17-5-6-41-26(17)24(22)25(38-28(41)43)19-10-15(32)3-4-20(19)31/h3-4,7-12,25,44H,5-6H2,1-2H3,(H,37,42)(H,38,43)(H,39,40)
InChIKeyBFBGEKBLPVMUOC-UHFFFAOYSA-N
XLogP6.68
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.99
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(2-hydroxypropan-2-yl)benzamide with MolForge

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Related Compounds

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-[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
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-[(9R)-5-(2-amino-6-cyano-1,2-dihydropyridin-5-yl)-9-(2,5-dichlorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 171918948
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-[6-acetamido-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822636
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-[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-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
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-[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-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176620252

Frequently Asked Questions

What is the IUPAC name of N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(2-hydroxypropan-2-yl)benzamide?
The IUPAC name of N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(2-hydroxypropan-2-yl)benzamide (CID 171577994) is N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(2-hydroxypropan-2-yl)benzamide.
What is the SMILES notation for N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(2-hydroxypropan-2-yl)benzamide?
The canonical SMILES for N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(2-hydroxypropan-2-yl)benzamide is CC(C)(O)c1cc(F)cc(C(=O)Nc2cc(-c3cc(C(F)(F)F)[nH]n3)c3c4c2C(c2cc(F)ccc2Cl)NC(=O)N4CC3)c1.
What is the InChIKey of N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(2-hydroxypropan-2-yl)benzamide?
The InChIKey is BFBGEKBLPVMUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF5N5O3/c1-29(2,44)14-7-13(8-16(33)9-14)27(42)37-22-11-18(21-12-23(40-39-21)30(34,35)36)17-5-6-41-26(17)24(22)25(38-28(41)43)19-10-15(32)3-4-20(19)31/h3-4,7-12,25,44H,5-6H2,1-2H3,(H,37,42)(H,38,43)(H,39,40).
What are the key properties of N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(2-hydroxypropan-2-yl)benzamide?
N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(2-hydroxypropan-2-yl)benzamide has a molecular weight of 631.99 g/mol, XLogP of 6.68, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 171577994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).