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

C30H18ClF5N6O2 — CID 171578080

IUPACN-[9-(2-chloro-5-fluorophenyl)-5-(1H-imidazo[4,5-b]pyridin-6-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-c2cnc3nc[nH]c3c2)c2c3c1C(c1cc(F)ccc1Cl)NC(=O)N3CC2)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H18ClF5N6O2/c31-21-2-1-16(32)9-20(21)25-24-22(40-28(43)13-5-15(30(34,35)36)8-17(33)6-13)10-19(14-7-23-27(37-11-14)39-12-38-23)18-3-4-42(26(18)24)29(44)41-25/h1-2,5-12,25H,3-4H2,(H,40,43)(H,41,44)(H,37,38,39)
InChIKeyGKHVGQXQYFEZPD-UHFFFAOYSA-N
MW624.96 g/mol
LogP7.00
Rot. Bonds4

About N-[9-(2-chloro-5-fluorophenyl)-5-(1H-imidazo[4,5-b]pyridin-6-yl)-11-oxo-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)-5-(1H-imidazo[4,5-b]pyridin-6-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 171578080) has the molecular formula C30H18ClF5N6O2 and a molecular weight of 624.96 g/mol. Its IUPAC name is N-[9-(2-chloro-5-fluorophenyl)-5-(1H-imidazo[4,5-b]pyridin-6-yl)-11-oxo-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)-5-(1H-imidazo[4,5-b]pyridin-6-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID171578080
Molecular FormulaC30H18ClF5N6O2
Molecular Weight624.96 g/mol
Exact Mass624.11
IUPAC NameN-[9-(2-chloro-5-fluorophenyl)-5-(1H-imidazo[4,5-b]pyridin-6-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-c2cnc3nc[nH]c3c2)c2c3c1C(c1cc(F)ccc1Cl)NC(=O)N3CC2)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H18ClF5N6O2/c31-21-2-1-16(32)9-20(21)25-24-22(40-28(43)13-5-15(30(34,35)36)8-17(33)6-13)10-19(14-7-23-27(37-11-14)39-12-38-23)18-3-4-42(26(18)24)29(44)41-25/h1-2,5-12,25H,3-4H2,(H,40,43)(H,41,44)(H,37,38,39)
InChIKeyGKHVGQXQYFEZPD-UHFFFAOYSA-N
XLogP7.00
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.96
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[9-(2-chloro-5-fluorophenyl)-5-(1H-imidazo[4,5-b]pyridin-6-yl)-11-oxo-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)-5-(1H-imidazo[4,5-b]pyridin-6-yl)-11-oxo-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)-5-(1H-imidazo[4,5-b]pyridin-6-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 171578080) is N-[9-(2-chloro-5-fluorophenyl)-5-(1H-imidazo[4,5-b]pyridin-6-yl)-11-oxo-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)-5-(1H-imidazo[4,5-b]pyridin-6-yl)-11-oxo-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)-5-(1H-imidazo[4,5-b]pyridin-6-yl)-11-oxo-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(-c2cnc3nc[nH]c3c2)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)-5-(1H-imidazo[4,5-b]pyridin-6-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is GKHVGQXQYFEZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18ClF5N6O2/c31-21-2-1-16(32)9-20(21)25-24-22(40-28(43)13-5-15(30(34,35)36)8-17(33)6-13)10-19(14-7-23-27(37-11-14)39-12-38-23)18-3-4-42(26(18)24)29(44)41-25/h1-2,5-12,25H,3-4H2,(H,40,43)(H,41,44)(H,37,38,39).
What are the key properties of N-[9-(2-chloro-5-fluorophenyl)-5-(1H-imidazo[4,5-b]pyridin-6-yl)-11-oxo-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)-5-(1H-imidazo[4,5-b]pyridin-6-yl)-11-oxo-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 7.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(2-chloro-5-fluorophenyl)-5-(1H-imidazo[4,5-b]pyridin-6-yl)-11-oxo-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 171578080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).