N-[9-(2-chloro-5-fluorophenyl)-5-(5-cyanoimidazo[1,2-a]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

C32H18ClF5N6O2 — CID 171577853

IUPACN-[9-(2-chloro-5-fluorophenyl)-5-(5-cyanoimidazo[1,2-a]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
SMILESN#Cc1c(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c4c2CCN4C(=O)NC3c2cc(F)ccc2Cl)ccc2nccn12
InChIInChI=1S/C32H18ClF5N6O2/c33-23-3-1-17(34)12-22(23)28-27-24(41-30(45)15-9-16(32(36,37)38)11-18(35)10-15)13-21(20-5-7-44(29(20)27)31(46)42-28)19-2-4-26-40-6-8-43(26)25(19)14-39/h1-4,6,8-13,28H,5,7H2,(H,41,45)(H,42,46)
InChIKeyKMTKCCOFISWCHV-UHFFFAOYSA-N
MW648.98 g/mol
LogP7.25
Rot. Bonds4

About N-[9-(2-chloro-5-fluorophenyl)-5-(5-cyanoimidazo[1,2-a]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-(5-cyanoimidazo[1,2-a]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 171577853) has the molecular formula C32H18ClF5N6O2 and a molecular weight of 648.98 g/mol. Its IUPAC name is N-[9-(2-chloro-5-fluorophenyl)-5-(5-cyanoimidazo[1,2-a]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-(5-cyanoimidazo[1,2-a]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 CID171577853
Molecular FormulaC32H18ClF5N6O2
Molecular Weight648.98 g/mol
Exact Mass648.11
IUPAC NameN-[9-(2-chloro-5-fluorophenyl)-5-(5-cyanoimidazo[1,2-a]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
SMILESN#Cc1c(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c4c2CCN4C(=O)NC3c2cc(F)ccc2Cl)ccc2nccn12
InChIInChI=1S/C32H18ClF5N6O2/c33-23-3-1-17(34)12-22(23)28-27-24(41-30(45)15-9-16(32(36,37)38)11-18(35)10-15)13-21(20-5-7-44(29(20)27)31(46)42-28)19-2-4-26-40-6-8-43(26)25(19)14-39/h1-4,6,8-13,28H,5,7H2,(H,41,45)(H,42,46)
InChIKeyKMTKCCOFISWCHV-UHFFFAOYSA-N
XLogP7.25
TPSA102.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.98
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[9-(2-chloro-5-fluorophenyl)-5-(5-cyanoimidazo[1,2-a]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-(5-cyanoimidazo[1,2-a]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-(5-cyanoimidazo[1,2-a]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 171577853) is N-[9-(2-chloro-5-fluorophenyl)-5-(5-cyanoimidazo[1,2-a]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-(5-cyanoimidazo[1,2-a]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-(5-cyanoimidazo[1,2-a]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 N#Cc1c(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c4c2CCN4C(=O)NC3c2cc(F)ccc2Cl)ccc2nccn12.
What is the InChIKey of N-[9-(2-chloro-5-fluorophenyl)-5-(5-cyanoimidazo[1,2-a]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 KMTKCCOFISWCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18ClF5N6O2/c33-23-3-1-17(34)12-22(23)28-27-24(41-30(45)15-9-16(32(36,37)38)11-18(35)10-15)13-21(20-5-7-44(29(20)27)31(46)42-28)19-2-4-26-40-6-8-43(26)25(19)14-39/h1-4,6,8-13,28H,5,7H2,(H,41,45)(H,42,46).
What are the key properties of N-[9-(2-chloro-5-fluorophenyl)-5-(5-cyanoimidazo[1,2-a]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-(5-cyanoimidazo[1,2-a]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 648.98 g/mol, XLogP of 7.25, 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)-5-(5-cyanoimidazo[1,2-a]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 171577853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).