N-[9-(2-chloro-5-fluorophenyl)-5-(7-chloro-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

C30H17Cl2F5N6O2 — CID 171578109

IUPACN-[9-(2-chloro-5-fluorophenyl)-5-(7-chloro-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]c3c2Cl)c2c3c1C(c1cc(F)ccc1Cl)NC(=O)N3CC2)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H17Cl2F5N6O2/c31-20-2-1-14(33)8-18(20)24-22-21(41-28(44)12-5-13(30(35,36)37)7-15(34)6-12)9-17(16-3-4-43(26(16)22)29(45)42-24)19-10-38-27-25(23(19)32)39-11-40-27/h1-2,5-11,24H,3-4H2,(H,41,44)(H,42,45)(H,38,39,40)
InChIKeyAZEIGSHXYHYHAJ-UHFFFAOYSA-N
MW659.40 g/mol
LogP7.66
Rot. Bonds4

About N-[9-(2-chloro-5-fluorophenyl)-5-(7-chloro-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-(7-chloro-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 171578109) has the molecular formula C30H17Cl2F5N6O2 and a molecular weight of 659.40 g/mol. Its IUPAC name is N-[9-(2-chloro-5-fluorophenyl)-5-(7-chloro-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-(7-chloro-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 CID171578109
Molecular FormulaC30H17Cl2F5N6O2
Molecular Weight659.40 g/mol
Exact Mass658.07
IUPAC NameN-[9-(2-chloro-5-fluorophenyl)-5-(7-chloro-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]c3c2Cl)c2c3c1C(c1cc(F)ccc1Cl)NC(=O)N3CC2)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H17Cl2F5N6O2/c31-20-2-1-14(33)8-18(20)24-22-21(41-28(44)12-5-13(30(35,36)37)7-15(34)6-12)9-17(16-3-4-43(26(16)22)29(45)42-24)19-10-38-27-25(23(19)32)39-11-40-27/h1-2,5-11,24H,3-4H2,(H,41,44)(H,42,45)(H,38,39,40)
InChIKeyAZEIGSHXYHYHAJ-UHFFFAOYSA-N
XLogP7.66
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.40
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[9-(2-chloro-5-fluorophenyl)-5-(7-chloro-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-(7-chloro-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-(7-chloro-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 171578109) is N-[9-(2-chloro-5-fluorophenyl)-5-(7-chloro-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-(7-chloro-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-(7-chloro-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]c3c2Cl)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-(7-chloro-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 AZEIGSHXYHYHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17Cl2F5N6O2/c31-20-2-1-14(33)8-18(20)24-22-21(41-28(44)12-5-13(30(35,36)37)7-15(34)6-12)9-17(16-3-4-43(26(16)22)29(45)42-24)19-10-38-27-25(23(19)32)39-11-40-27/h1-2,5-11,24H,3-4H2,(H,41,44)(H,42,45)(H,38,39,40).
What are the key properties of N-[9-(2-chloro-5-fluorophenyl)-5-(7-chloro-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-(7-chloro-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 659.40 g/mol, XLogP of 7.66, 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-(7-chloro-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 171578109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).