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

C17H13ClF5N7O — CID 156539492

IUPAC(3R)-11-chloro-N-[6-(difluoromethyl)-3-methylpyridazin-4-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCc1nnc(C(F)F)cc1NC(=O)N1C[C@@](C)(C(F)(F)F)c2c1cnc1cc(Cl)nn21
InChIInChI=1S/C17H13ClF5N7O/c1-7-8(3-9(14(19)20)27-26-7)25-15(31)29-6-16(2,17(21,22)23)13-10(29)5-24-12-4-11(18)28-30(12)13/h3-5,14H,6H2,1-2H3,(H,25,27,31)/t16-/m1/s1
InChIKeyOJGNRKMYHJYODC-MRXNPFEDSA-N
MW461.78 g/mol
LogP4.29
Rot. Bonds2

About (3R)-11-chloro-N-[6-(difluoromethyl)-3-methylpyridazin-4-yl]-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-[6-(difluoromethyl)-3-methylpyridazin-4-yl]-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 156539492) has the molecular formula C17H13ClF5N7O and a molecular weight of 461.78 g/mol. Its IUPAC name is (3R)-11-chloro-N-[6-(difluoromethyl)-3-methylpyridazin-4-yl]-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-[6-(difluoromethyl)-3-methylpyridazin-4-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156539492
Molecular FormulaC17H13ClF5N7O
Molecular Weight461.78 g/mol
Exact Mass461.08
IUPAC Name(3R)-11-chloro-N-[6-(difluoromethyl)-3-methylpyridazin-4-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCc1nnc(C(F)F)cc1NC(=O)N1C[C@@](C)(C(F)(F)F)c2c1cnc1cc(Cl)nn21
InChIInChI=1S/C17H13ClF5N7O/c1-7-8(3-9(14(19)20)27-26-7)25-15(31)29-6-16(2,17(21,22)23)13-10(29)5-24-12-4-11(18)28-30(12)13/h3-5,14H,6H2,1-2H3,(H,25,27,31)/t16-/m1/s1
InChIKeyOJGNRKMYHJYODC-MRXNPFEDSA-N
XLogP4.29
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.78
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-11-chloro-N-[6-(difluoromethyl)-3-methylpyridazin-4-yl]-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-[6-(difluoromethyl)-3-methylpyridazin-4-yl]-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-[6-(difluoromethyl)-3-methylpyridazin-4-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156539492) is (3R)-11-chloro-N-[6-(difluoromethyl)-3-methylpyridazin-4-yl]-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-[6-(difluoromethyl)-3-methylpyridazin-4-yl]-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-[6-(difluoromethyl)-3-methylpyridazin-4-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is Cc1nnc(C(F)F)cc1NC(=O)N1C[C@@](C)(C(F)(F)F)c2c1cnc1cc(Cl)nn21.
What is the InChIKey of (3R)-11-chloro-N-[6-(difluoromethyl)-3-methylpyridazin-4-yl]-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 OJGNRKMYHJYODC-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H13ClF5N7O/c1-7-8(3-9(14(19)20)27-26-7)25-15(31)29-6-16(2,17(21,22)23)13-10(29)5-24-12-4-11(18)28-30(12)13/h3-5,14H,6H2,1-2H3,(H,25,27,31)/t16-/m1/s1.
What are the key properties of (3R)-11-chloro-N-[6-(difluoromethyl)-3-methylpyridazin-4-yl]-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-[6-(difluoromethyl)-3-methylpyridazin-4-yl]-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 461.78 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-N-[6-(difluoromethyl)-3-methylpyridazin-4-yl]-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 156539492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).