(4R)-4-hydroxy-N-pyridazin-3-yl-9-[5-(trifluoromethyl)-3-pyridinyl]-6,8-diazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide

C20H15F3N6O2 — CID 130437134

IUPAC(4R)-4-hydroxy-N-pyridazin-3-yl-9-[5-(trifluoromethyl)-3-pyridinyl]-6,8-diazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide
SMILESO=C(Nc1cccnn1)N1c2nc(-c3cncc(C(F)(F)F)c3)ccc2C2C[C@@H](O)C21
InChIInChI=1S/C20H15F3N6O2/c21-20(22,23)11-6-10(8-24-9-11)14-4-3-12-13-7-15(30)17(13)29(18(12)26-14)19(31)27-16-2-1-5-25-28-16/h1-6,8-9,13,15,17,30H,7H2,(H,27,28,31)/t13?,15-,17?/m1/s1
InChIKeyVYOIESBZZATNDJ-GNHJJJEISA-N
MW428.37 g/mol
LogP3.22
Rot. Bonds2

About (4R)-4-hydroxy-N-pyridazin-3-yl-9-[5-(trifluoromethyl)-3-pyridinyl]-6,8-diazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide

(4R)-4-hydroxy-N-pyridazin-3-yl-9-[5-(trifluoromethyl)-3-pyridinyl]-6,8-diazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide (PubChem CID 130437134) has the molecular formula C20H15F3N6O2 and a molecular weight of 428.37 g/mol. Its IUPAC name is (4R)-4-hydroxy-N-pyridazin-3-yl-9-[5-(trifluoromethyl)-3-pyridinyl]-6,8-diazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide.

Molecular Properties

Compound Name(4R)-4-hydroxy-N-pyridazin-3-yl-9-[5-(trifluoromethyl)-3-pyridinyl]-6,8-diazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide
PubChem CID130437134
Molecular FormulaC20H15F3N6O2
Molecular Weight428.37 g/mol
Exact Mass428.12
IUPAC Name(4R)-4-hydroxy-N-pyridazin-3-yl-9-[5-(trifluoromethyl)-3-pyridinyl]-6,8-diazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide
SMILESO=C(Nc1cccnn1)N1c2nc(-c3cncc(C(F)(F)F)c3)ccc2C2C[C@@H](O)C21
InChIInChI=1S/C20H15F3N6O2/c21-20(22,23)11-6-10(8-24-9-11)14-4-3-12-13-7-15(30)17(13)29(18(12)26-14)19(31)27-16-2-1-5-25-28-16/h1-6,8-9,13,15,17,30H,7H2,(H,27,28,31)/t13?,15-,17?/m1/s1
InChIKeyVYOIESBZZATNDJ-GNHJJJEISA-N
XLogP3.22
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-N-pyridazin-3-yl-9-[5-(trifluoromethyl)-3-pyridinyl]-6,8-diazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide?
The IUPAC name of (4R)-4-hydroxy-N-pyridazin-3-yl-9-[5-(trifluoromethyl)-3-pyridinyl]-6,8-diazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide (CID 130437134) is (4R)-4-hydroxy-N-pyridazin-3-yl-9-[5-(trifluoromethyl)-3-pyridinyl]-6,8-diazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide.
What is the SMILES notation for (4R)-4-hydroxy-N-pyridazin-3-yl-9-[5-(trifluoromethyl)-3-pyridinyl]-6,8-diazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide?
The canonical SMILES for (4R)-4-hydroxy-N-pyridazin-3-yl-9-[5-(trifluoromethyl)-3-pyridinyl]-6,8-diazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide is O=C(Nc1cccnn1)N1c2nc(-c3cncc(C(F)(F)F)c3)ccc2C2C[C@@H](O)C21.
What is the InChIKey of (4R)-4-hydroxy-N-pyridazin-3-yl-9-[5-(trifluoromethyl)-3-pyridinyl]-6,8-diazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide?
The InChIKey is VYOIESBZZATNDJ-GNHJJJEISA-N. The full InChI is InChI=1S/C20H15F3N6O2/c21-20(22,23)11-6-10(8-24-9-11)14-4-3-12-13-7-15(30)17(13)29(18(12)26-14)19(31)27-16-2-1-5-25-28-16/h1-6,8-9,13,15,17,30H,7H2,(H,27,28,31)/t13?,15-,17?/m1/s1.
What are the key properties of (4R)-4-hydroxy-N-pyridazin-3-yl-9-[5-(trifluoromethyl)-3-pyridinyl]-6,8-diazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide?
(4R)-4-hydroxy-N-pyridazin-3-yl-9-[5-(trifluoromethyl)-3-pyridinyl]-6,8-diazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide has a molecular weight of 428.37 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-N-pyridazin-3-yl-9-[5-(trifluoromethyl)-3-pyridinyl]-6,8-diazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide is sourced from PubChem (CID 130437134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).