(4R,6S,9R)-N,4-dimethyl-N-[6-[5-(1H-pyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]-1-azatricyclo[4.3.0.02,9]nonan-4-amine

C23H24F3N7 — CID 167502607

IUPAC(4R,6S,9R)-N,4-dimethyl-N-[6-[5-(1H-pyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]-1-azatricyclo[4.3.0.02,9]nonan-4-amine
SMILESCN(c1ccc(-c2ccc(-c3cn[nH]c3)c(C(F)(F)F)n2)nn1)[C@@]1(C)CC2[C@H]3CC[C@@H](C1)N23
InChIInChI=1S/C23H24F3N7/c1-22(9-14-3-7-18-19(10-22)33(14)18)32(2)20-8-6-17(30-31-20)16-5-4-15(13-11-27-28-12-13)21(29-16)23(24,25)26/h4-6,8,11-12,14,18-19H,3,7,9-10H2,1-2H3,(H,27,28)/t14-,18+,19?,22+,33?/m0/s1
InChIKeyNLQKYNNNEWYFCR-SGKKSEENSA-N
MW455.49 g/mol
LogP4.15
Rot. Bonds4

About (4R,6S,9R)-N,4-dimethyl-N-[6-[5-(1H-pyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]-1-azatricyclo[4.3.0.02,9]nonan-4-amine

(4R,6S,9R)-N,4-dimethyl-N-[6-[5-(1H-pyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]-1-azatricyclo[4.3.0.02,9]nonan-4-amine (PubChem CID 167502607) has the molecular formula C23H24F3N7 and a molecular weight of 455.49 g/mol. Its IUPAC name is (4R,6S,9R)-N,4-dimethyl-N-[6-[5-(1H-pyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]-1-azatricyclo[4.3.0.02,9]nonan-4-amine.

Molecular Properties

Compound Name(4R,6S,9R)-N,4-dimethyl-N-[6-[5-(1H-pyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]-1-azatricyclo[4.3.0.02,9]nonan-4-amine
PubChem CID167502607
Molecular FormulaC23H24F3N7
Molecular Weight455.49 g/mol
Exact Mass455.20
IUPAC Name(4R,6S,9R)-N,4-dimethyl-N-[6-[5-(1H-pyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]-1-azatricyclo[4.3.0.02,9]nonan-4-amine
SMILESCN(c1ccc(-c2ccc(-c3cn[nH]c3)c(C(F)(F)F)n2)nn1)[C@@]1(C)CC2[C@H]3CC[C@@H](C1)N23
InChIInChI=1S/C23H24F3N7/c1-22(9-14-3-7-18-19(10-22)33(14)18)32(2)20-8-6-17(30-31-20)16-5-4-15(13-11-27-28-12-13)21(29-16)23(24,25)26/h4-6,8,11-12,14,18-19H,3,7,9-10H2,1-2H3,(H,27,28)/t14-,18+,19?,22+,33?/m0/s1
InChIKeyNLQKYNNNEWYFCR-SGKKSEENSA-N
XLogP4.15
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,6S,9R)-N,4-dimethyl-N-[6-[5-(1H-pyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]-1-azatricyclo[4.3.0.02,9]nonan-4-amine?
The IUPAC name of (4R,6S,9R)-N,4-dimethyl-N-[6-[5-(1H-pyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]-1-azatricyclo[4.3.0.02,9]nonan-4-amine (CID 167502607) is (4R,6S,9R)-N,4-dimethyl-N-[6-[5-(1H-pyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]-1-azatricyclo[4.3.0.02,9]nonan-4-amine.
What is the SMILES notation for (4R,6S,9R)-N,4-dimethyl-N-[6-[5-(1H-pyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]-1-azatricyclo[4.3.0.02,9]nonan-4-amine?
The canonical SMILES for (4R,6S,9R)-N,4-dimethyl-N-[6-[5-(1H-pyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]-1-azatricyclo[4.3.0.02,9]nonan-4-amine is CN(c1ccc(-c2ccc(-c3cn[nH]c3)c(C(F)(F)F)n2)nn1)[C@@]1(C)CC2[C@H]3CC[C@@H](C1)N23.
What is the InChIKey of (4R,6S,9R)-N,4-dimethyl-N-[6-[5-(1H-pyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]-1-azatricyclo[4.3.0.02,9]nonan-4-amine?
The InChIKey is NLQKYNNNEWYFCR-SGKKSEENSA-N. The full InChI is InChI=1S/C23H24F3N7/c1-22(9-14-3-7-18-19(10-22)33(14)18)32(2)20-8-6-17(30-31-20)16-5-4-15(13-11-27-28-12-13)21(29-16)23(24,25)26/h4-6,8,11-12,14,18-19H,3,7,9-10H2,1-2H3,(H,27,28)/t14-,18+,19?,22+,33?/m0/s1.
What are the key properties of (4R,6S,9R)-N,4-dimethyl-N-[6-[5-(1H-pyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]-1-azatricyclo[4.3.0.02,9]nonan-4-amine?
(4R,6S,9R)-N,4-dimethyl-N-[6-[5-(1H-pyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]-1-azatricyclo[4.3.0.02,9]nonan-4-amine has a molecular weight of 455.49 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,9R)-N,4-dimethyl-N-[6-[5-(1H-pyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]-1-azatricyclo[4.3.0.02,9]nonan-4-amine is sourced from PubChem (CID 167502607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).