N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C30H18ClF5N6O2 — CID 171578024

IUPACN-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-c2ccc3ncnn3c2)c2c3c1C(c1cc(F)ccc1Cl)NC(=O)N3CC2)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H18ClF5N6O2/c31-22-3-2-17(32)10-21(22)26-25-23(39-28(43)15-7-16(30(34,35)36)9-18(33)8-15)11-20(14-1-4-24-37-13-38-42(24)12-14)19-5-6-41(27(19)25)29(44)40-26/h1-4,7-13,26H,5-6H2,(H,39,43)(H,40,44)
InChIKeyVFAHUZKVTDFGAZ-UHFFFAOYSA-N
MW624.96 g/mol
LogP6.77
Rot. Bonds4

About N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 171578024) has the molecular formula C30H18ClF5N6O2 and a molecular weight of 624.96 g/mol. Its IUPAC name is N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID171578024
Molecular FormulaC30H18ClF5N6O2
Molecular Weight624.96 g/mol
Exact Mass624.11
IUPAC NameN-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-c2ccc3ncnn3c2)c2c3c1C(c1cc(F)ccc1Cl)NC(=O)N3CC2)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H18ClF5N6O2/c31-22-3-2-17(32)10-21(22)26-25-23(39-28(43)15-7-16(30(34,35)36)9-18(33)8-15)11-20(14-1-4-24-37-13-38-42(24)12-14)19-5-6-41(27(19)25)29(44)40-26/h1-4,7-13,26H,5-6H2,(H,39,43)(H,40,44)
InChIKeyVFAHUZKVTDFGAZ-UHFFFAOYSA-N
XLogP6.77
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.96
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 171578024) is N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(-c2ccc3ncnn3c2)c2c3c1C(c1cc(F)ccc1Cl)NC(=O)N3CC2)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is VFAHUZKVTDFGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18ClF5N6O2/c31-22-3-2-17(32)10-21(22)26-25-23(39-28(43)15-7-16(30(34,35)36)9-18(33)8-15)11-20(14-1-4-24-37-13-38-42(24)12-14)19-5-6-41(27(19)25)29(44)40-26/h1-4,7-13,26H,5-6H2,(H,39,43)(H,40,44).
What are the key properties of N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 624.96 g/mol, XLogP of 6.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 171578024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).