2-[dideuterio-(3,3-dimethyloxan-4-yl)methyl]-N-[4-methyl-6-[4-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

C26H34F3N5O — CID 169222048

IUPAC2-[dideuterio-(3,3-dimethyloxan-4-yl)methyl]-N-[4-methyl-6-[4-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILES[2H]C([2H])(C1CCOCC1(C)C)N1CC2CC(Nc3nnc(-c4cnccc4C(F)(F)F)cc3C)CC2C1
InChIInChI=1S/C26H34F3N5O/c1-16-8-23(21-11-30-6-4-22(21)26(27,28)29)32-33-24(16)31-20-9-17-12-34(13-18(17)10-20)14-19-5-7-35-15-25(19,2)3/h4,6,8,11,17-20H,5,7,9-10,12-15H2,1-3H3,(H,31,33)/i14D2
InChIKeyUWYCWTUXKWODNN-FNHLFAINSA-N
MW491.60 g/mol
LogP5.05
Rot. Bonds5

About 2-[dideuterio-(3,3-dimethyloxan-4-yl)methyl]-N-[4-methyl-6-[4-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

2-[dideuterio-(3,3-dimethyloxan-4-yl)methyl]-N-[4-methyl-6-[4-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 169222048) has the molecular formula C26H34F3N5O and a molecular weight of 491.60 g/mol. Its IUPAC name is 2-[dideuterio-(3,3-dimethyloxan-4-yl)methyl]-N-[4-methyl-6-[4-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name2-[dideuterio-(3,3-dimethyloxan-4-yl)methyl]-N-[4-methyl-6-[4-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID169222048
Molecular FormulaC26H34F3N5O
Molecular Weight491.60 g/mol
Exact Mass491.28
IUPAC Name2-[dideuterio-(3,3-dimethyloxan-4-yl)methyl]-N-[4-methyl-6-[4-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILES[2H]C([2H])(C1CCOCC1(C)C)N1CC2CC(Nc3nnc(-c4cnccc4C(F)(F)F)cc3C)CC2C1
InChIInChI=1S/C26H34F3N5O/c1-16-8-23(21-11-30-6-4-22(21)26(27,28)29)32-33-24(16)31-20-9-17-12-34(13-18(17)10-20)14-19-5-7-35-15-25(19,2)3/h4,6,8,11,17-20H,5,7,9-10,12-15H2,1-3H3,(H,31,33)/i14D2
InChIKeyUWYCWTUXKWODNN-FNHLFAINSA-N
XLogP5.05
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[dideuterio-(3,3-dimethyloxan-4-yl)methyl]-N-[4-methyl-6-[4-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[dideuterio-(3,3-dimethyloxan-4-yl)methyl]-N-[4-methyl-6-[4-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of 2-[dideuterio-(3,3-dimethyloxan-4-yl)methyl]-N-[4-methyl-6-[4-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 169222048) is 2-[dideuterio-(3,3-dimethyloxan-4-yl)methyl]-N-[4-methyl-6-[4-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for 2-[dideuterio-(3,3-dimethyloxan-4-yl)methyl]-N-[4-methyl-6-[4-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for 2-[dideuterio-(3,3-dimethyloxan-4-yl)methyl]-N-[4-methyl-6-[4-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is [2H]C([2H])(C1CCOCC1(C)C)N1CC2CC(Nc3nnc(-c4cnccc4C(F)(F)F)cc3C)CC2C1.
What is the InChIKey of 2-[dideuterio-(3,3-dimethyloxan-4-yl)methyl]-N-[4-methyl-6-[4-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is UWYCWTUXKWODNN-FNHLFAINSA-N. The full InChI is InChI=1S/C26H34F3N5O/c1-16-8-23(21-11-30-6-4-22(21)26(27,28)29)32-33-24(16)31-20-9-17-12-34(13-18(17)10-20)14-19-5-7-35-15-25(19,2)3/h4,6,8,11,17-20H,5,7,9-10,12-15H2,1-3H3,(H,31,33)/i14D2.
What are the key properties of 2-[dideuterio-(3,3-dimethyloxan-4-yl)methyl]-N-[4-methyl-6-[4-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
2-[dideuterio-(3,3-dimethyloxan-4-yl)methyl]-N-[4-methyl-6-[4-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 491.60 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dideuterio-(3,3-dimethyloxan-4-yl)methyl]-N-[4-methyl-6-[4-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 169222048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).