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

C21H19ClF5N7O2 — CID 156539388

IUPAC(3R)-11-chloro-N-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCN1CC(Oc2cc(C(F)F)cc(NC(=O)N3C[C@@](C)(C(F)(F)F)c4c3cnc3cc(Cl)nn43)n2)C1
InChIInChI=1S/C21H19ClF5N7O2/c1-20(21(25,26)27)9-33(12-6-28-15-5-13(22)31-34(15)17(12)20)19(35)30-14-3-10(18(23)24)4-16(29-14)36-11-7-32(2)8-11/h3-6,11,18H,7-9H2,1-2H3,(H,29,30,35)/t20-/m1/s1
InChIKeyCEYRUOUMGUGTCB-HXUWFJFHSA-N
MW531.87 g/mol
LogP4.28
Rot. Bonds4

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

(3R)-11-chloro-N-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 156539388) has the molecular formula C21H19ClF5N7O2 and a molecular weight of 531.87 g/mol. Its IUPAC name is (3R)-11-chloro-N-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]-3-methyl-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-N-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156539388
Molecular FormulaC21H19ClF5N7O2
Molecular Weight531.87 g/mol
Exact Mass531.12
IUPAC Name(3R)-11-chloro-N-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCN1CC(Oc2cc(C(F)F)cc(NC(=O)N3C[C@@](C)(C(F)(F)F)c4c3cnc3cc(Cl)nn43)n2)C1
InChIInChI=1S/C21H19ClF5N7O2/c1-20(21(25,26)27)9-33(12-6-28-15-5-13(22)31-34(15)17(12)20)19(35)30-14-3-10(18(23)24)4-16(29-14)36-11-7-32(2)8-11/h3-6,11,18H,7-9H2,1-2H3,(H,29,30,35)/t20-/m1/s1
InChIKeyCEYRUOUMGUGTCB-HXUWFJFHSA-N
XLogP4.28
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.87
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-11-chloro-N-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]-3-methyl-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-N-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156539388) is (3R)-11-chloro-N-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]-3-methyl-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-N-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]-3-methyl-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-N-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is CN1CC(Oc2cc(C(F)F)cc(NC(=O)N3C[C@@](C)(C(F)(F)F)c4c3cnc3cc(Cl)nn43)n2)C1.
What is the InChIKey of (3R)-11-chloro-N-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is CEYRUOUMGUGTCB-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H19ClF5N7O2/c1-20(21(25,26)27)9-33(12-6-28-15-5-13(22)31-34(15)17(12)20)19(35)30-14-3-10(18(23)24)4-16(29-14)36-11-7-32(2)8-11/h3-6,11,18H,7-9H2,1-2H3,(H,29,30,35)/t20-/m1/s1.
What are the key properties of (3R)-11-chloro-N-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
(3R)-11-chloro-N-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]-3-methyl-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 531.87 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-N-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]-3-methyl-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 156539388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).