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

C21H20Cl2F3N7O3 — CID 156563316

IUPAC(3R)-11-chloro-N-[5-chloro-6-methoxy-2-(1-methylazetidin-3-yl)oxy-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCOc1nc(OC2CN(C)C2)c(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cc1Cl
InChIInChI=1S/C21H20Cl2F3N7O3/c1-20(21(24,25)26)9-32(13-6-27-15-5-14(23)30-33(15)16(13)20)19(34)28-12-4-11(22)17(35-3)29-18(12)36-10-7-31(2)8-10/h4-6,10H,7-9H2,1-3H3,(H,28,34)/t20-/m1/s1
InChIKeyKBNLCLADXSDTSW-HXUWFJFHSA-N
MW546.34 g/mol
LogP4.00
Rot. Bonds4

About (3R)-11-chloro-N-[5-chloro-6-methoxy-2-(1-methylazetidin-3-yl)oxy-3-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-[5-chloro-6-methoxy-2-(1-methylazetidin-3-yl)oxy-3-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 156563316) has the molecular formula C21H20Cl2F3N7O3 and a molecular weight of 546.34 g/mol. Its IUPAC name is (3R)-11-chloro-N-[5-chloro-6-methoxy-2-(1-methylazetidin-3-yl)oxy-3-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-[5-chloro-6-methoxy-2-(1-methylazetidin-3-yl)oxy-3-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 CID156563316
Molecular FormulaC21H20Cl2F3N7O3
Molecular Weight546.34 g/mol
Exact Mass545.10
IUPAC Name(3R)-11-chloro-N-[5-chloro-6-methoxy-2-(1-methylazetidin-3-yl)oxy-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCOc1nc(OC2CN(C)C2)c(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cc1Cl
InChIInChI=1S/C21H20Cl2F3N7O3/c1-20(21(24,25)26)9-32(13-6-27-15-5-14(23)30-33(15)16(13)20)19(34)28-12-4-11(22)17(35-3)29-18(12)36-10-7-31(2)8-10/h4-6,10H,7-9H2,1-3H3,(H,28,34)/t20-/m1/s1
InChIKeyKBNLCLADXSDTSW-HXUWFJFHSA-N
XLogP4.00
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.34
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-11-chloro-N-[5-chloro-6-methoxy-2-(1-methylazetidin-3-yl)oxy-3-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-[5-chloro-6-methoxy-2-(1-methylazetidin-3-yl)oxy-3-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-[5-chloro-6-methoxy-2-(1-methylazetidin-3-yl)oxy-3-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 156563316) is (3R)-11-chloro-N-[5-chloro-6-methoxy-2-(1-methylazetidin-3-yl)oxy-3-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-[5-chloro-6-methoxy-2-(1-methylazetidin-3-yl)oxy-3-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-[5-chloro-6-methoxy-2-(1-methylazetidin-3-yl)oxy-3-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 COc1nc(OC2CN(C)C2)c(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cc1Cl.
What is the InChIKey of (3R)-11-chloro-N-[5-chloro-6-methoxy-2-(1-methylazetidin-3-yl)oxy-3-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 KBNLCLADXSDTSW-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H20Cl2F3N7O3/c1-20(21(24,25)26)9-32(13-6-27-15-5-14(23)30-33(15)16(13)20)19(34)28-12-4-11(22)17(35-3)29-18(12)36-10-7-31(2)8-10/h4-6,10H,7-9H2,1-3H3,(H,28,34)/t20-/m1/s1.
What are the key properties of (3R)-11-chloro-N-[5-chloro-6-methoxy-2-(1-methylazetidin-3-yl)oxy-3-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-[5-chloro-6-methoxy-2-(1-methylazetidin-3-yl)oxy-3-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 546.34 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-N-[5-chloro-6-methoxy-2-(1-methylazetidin-3-yl)oxy-3-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 156563316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).