(3R)-11-chloro-3-methyl-N-[2-(1-methylazetidin-3-yl)oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C21H18ClF6N7O2 — CID 156539832

IUPAC(3R)-11-chloro-3-methyl-N-[2-(1-methylazetidin-3-yl)oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCN1CC(Oc2cc(NC(=O)N3C[C@@](C)(C(F)(F)F)c4c3cnc3cc(Cl)nn43)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C21H18ClF6N7O2/c1-19(21(26,27)28)9-34(12-6-29-15-5-14(22)32-35(15)17(12)19)18(36)30-10-3-13(20(23,24)25)31-16(4-10)37-11-7-33(2)8-11/h3-6,11H,7-9H2,1-2H3,(H,30,31,36)/t19-/m1/s1
InChIKeyLHTXQXNGVGOTFV-LJQANCHMSA-N
MW549.86 g/mol
LogP4.36
Rot. Bonds3

About (3R)-11-chloro-3-methyl-N-[2-(1-methylazetidin-3-yl)oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

(3R)-11-chloro-3-methyl-N-[2-(1-methylazetidin-3-yl)oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 156539832) has the molecular formula C21H18ClF6N7O2 and a molecular weight of 549.86 g/mol. Its IUPAC name is (3R)-11-chloro-3-methyl-N-[2-(1-methylazetidin-3-yl)oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

Compound Name(3R)-11-chloro-3-methyl-N-[2-(1-methylazetidin-3-yl)oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156539832
Molecular FormulaC21H18ClF6N7O2
Molecular Weight549.86 g/mol
Exact Mass549.11
IUPAC Name(3R)-11-chloro-3-methyl-N-[2-(1-methylazetidin-3-yl)oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCN1CC(Oc2cc(NC(=O)N3C[C@@](C)(C(F)(F)F)c4c3cnc3cc(Cl)nn43)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C21H18ClF6N7O2/c1-19(21(26,27)28)9-34(12-6-29-15-5-14(22)32-35(15)17(12)19)18(36)30-10-3-13(20(23,24)25)31-16(4-10)37-11-7-33(2)8-11/h3-6,11H,7-9H2,1-2H3,(H,30,31,36)/t19-/m1/s1
InChIKeyLHTXQXNGVGOTFV-LJQANCHMSA-N
XLogP4.36
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.86
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-11-chloro-3-methyl-N-[2-(1-methylazetidin-3-yl)oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-11-chloro-3-methyl-N-[2-(1-methylazetidin-3-yl)oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The IUPAC name of (3R)-11-chloro-3-methyl-N-[2-(1-methylazetidin-3-yl)oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156539832) is (3R)-11-chloro-3-methyl-N-[2-(1-methylazetidin-3-yl)oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.
What is the SMILES notation for (3R)-11-chloro-3-methyl-N-[2-(1-methylazetidin-3-yl)oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The canonical SMILES for (3R)-11-chloro-3-methyl-N-[2-(1-methylazetidin-3-yl)oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is CN1CC(Oc2cc(NC(=O)N3C[C@@](C)(C(F)(F)F)c4c3cnc3cc(Cl)nn43)cc(C(F)(F)F)n2)C1.
What is the InChIKey of (3R)-11-chloro-3-methyl-N-[2-(1-methylazetidin-3-yl)oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is LHTXQXNGVGOTFV-LJQANCHMSA-N. The full InChI is InChI=1S/C21H18ClF6N7O2/c1-19(21(26,27)28)9-34(12-6-29-15-5-14(22)32-35(15)17(12)19)18(36)30-10-3-13(20(23,24)25)31-16(4-10)37-11-7-33(2)8-11/h3-6,11H,7-9H2,1-2H3,(H,30,31,36)/t19-/m1/s1.
What are the key properties of (3R)-11-chloro-3-methyl-N-[2-(1-methylazetidin-3-yl)oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
(3R)-11-chloro-3-methyl-N-[2-(1-methylazetidin-3-yl)oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 549.86 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-3-methyl-N-[2-(1-methylazetidin-3-yl)oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 156539832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).