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

C18H13ClF5N7O — CID 156539282

IUPAC(3R)-11-chloro-3-cyclopropyl-N-[6-(difluoromethyl)pyridazin-4-yl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESO=C(Nc1cnnc(C(F)F)c1)N1C[C@@](C2CC2)(C(F)(F)F)c2c1cnc1cc(Cl)nn21
InChIInChI=1S/C18H13ClF5N7O/c19-12-4-13-25-6-11-14(31(13)29-12)17(8-1-2-8,18(22,23)24)7-30(11)16(32)27-9-3-10(15(20)21)28-26-5-9/h3-6,8,15H,1-2,7H2,(H,27,28,32)/t17-/m0/s1
InChIKeyIFJWBZPQMNZZAC-KRWDZBQOSA-N
MW473.79 g/mol
LogP4.37
Rot. Bonds3

About (3R)-11-chloro-3-cyclopropyl-N-[6-(difluoromethyl)pyridazin-4-yl]-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-cyclopropyl-N-[6-(difluoromethyl)pyridazin-4-yl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 156539282) has the molecular formula C18H13ClF5N7O and a molecular weight of 473.79 g/mol. Its IUPAC name is (3R)-11-chloro-3-cyclopropyl-N-[6-(difluoromethyl)pyridazin-4-yl]-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-cyclopropyl-N-[6-(difluoromethyl)pyridazin-4-yl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156539282
Molecular FormulaC18H13ClF5N7O
Molecular Weight473.79 g/mol
Exact Mass473.08
IUPAC Name(3R)-11-chloro-3-cyclopropyl-N-[6-(difluoromethyl)pyridazin-4-yl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESO=C(Nc1cnnc(C(F)F)c1)N1C[C@@](C2CC2)(C(F)(F)F)c2c1cnc1cc(Cl)nn21
InChIInChI=1S/C18H13ClF5N7O/c19-12-4-13-25-6-11-14(31(13)29-12)17(8-1-2-8,18(22,23)24)7-30(11)16(32)27-9-3-10(15(20)21)28-26-5-9/h3-6,8,15H,1-2,7H2,(H,27,28,32)/t17-/m0/s1
InChIKeyIFJWBZPQMNZZAC-KRWDZBQOSA-N
XLogP4.37
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.79
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-11-chloro-3-cyclopropyl-N-[6-(difluoromethyl)pyridazin-4-yl]-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-3-cyclopropyl-N-[6-(difluoromethyl)pyridazin-4-yl]-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-cyclopropyl-N-[6-(difluoromethyl)pyridazin-4-yl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156539282) is (3R)-11-chloro-3-cyclopropyl-N-[6-(difluoromethyl)pyridazin-4-yl]-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-cyclopropyl-N-[6-(difluoromethyl)pyridazin-4-yl]-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-cyclopropyl-N-[6-(difluoromethyl)pyridazin-4-yl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is O=C(Nc1cnnc(C(F)F)c1)N1C[C@@](C2CC2)(C(F)(F)F)c2c1cnc1cc(Cl)nn21.
What is the InChIKey of (3R)-11-chloro-3-cyclopropyl-N-[6-(difluoromethyl)pyridazin-4-yl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is IFJWBZPQMNZZAC-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H13ClF5N7O/c19-12-4-13-25-6-11-14(31(13)29-12)17(8-1-2-8,18(22,23)24)7-30(11)16(32)27-9-3-10(15(20)21)28-26-5-9/h3-6,8,15H,1-2,7H2,(H,27,28,32)/t17-/m0/s1.
What are the key properties of (3R)-11-chloro-3-cyclopropyl-N-[6-(difluoromethyl)pyridazin-4-yl]-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-cyclopropyl-N-[6-(difluoromethyl)pyridazin-4-yl]-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 473.79 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-3-cyclopropyl-N-[6-(difluoromethyl)pyridazin-4-yl]-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 156539282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).