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

C25H34F3N5O — CID 164557761

IUPAC2-[(2,2-dimethyloxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-amine
SMILESCC1(C)CC(CN2CC3CCCC3C2)CCO1.Nc1ccc(-c2cccnc2C(F)(F)F)nn1
InChIInChI=1S/C15H27NO.C10H7F3N4/c1-15(2)8-12(6-7-17-15)9-16-10-13-4-3-5-14(13)11-16;11-10(12,13)9-6(2-1-5-15-9)7-3-4-8(14)17-16-7/h12-14H,3-11H2,1-2H3;1-5H,(H2,14,17)
InChIKeyNZFXJDNTODCVLT-UHFFFAOYSA-N
MW477.58 g/mol
LogP5.06
Rot. Bonds3

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

2-[(2,2-dimethyloxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-amine (PubChem CID 164557761) has the molecular formula C25H34F3N5O and a molecular weight of 477.58 g/mol. Its IUPAC name is 2-[(2,2-dimethyloxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-amine.

Molecular Properties

Compound Name2-[(2,2-dimethyloxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-amine
PubChem CID164557761
Molecular FormulaC25H34F3N5O
Molecular Weight477.58 g/mol
Exact Mass477.27
IUPAC Name2-[(2,2-dimethyloxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-amine
SMILESCC1(C)CC(CN2CC3CCCC3C2)CCO1.Nc1ccc(-c2cccnc2C(F)(F)F)nn1
InChIInChI=1S/C15H27NO.C10H7F3N4/c1-15(2)8-12(6-7-17-15)9-16-10-13-4-3-5-14(13)11-16;11-10(12,13)9-6(2-1-5-15-9)7-3-4-8(14)17-16-7/h12-14H,3-11H2,1-2H3;1-5H,(H2,14,17)
InChIKeyNZFXJDNTODCVLT-UHFFFAOYSA-N
XLogP5.06
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyloxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-amine?
The IUPAC name of 2-[(2,2-dimethyloxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-amine (CID 164557761) is 2-[(2,2-dimethyloxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-amine.
What is the SMILES notation for 2-[(2,2-dimethyloxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-amine?
The canonical SMILES for 2-[(2,2-dimethyloxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-amine is CC1(C)CC(CN2CC3CCCC3C2)CCO1.Nc1ccc(-c2cccnc2C(F)(F)F)nn1.
What is the InChIKey of 2-[(2,2-dimethyloxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-amine?
The InChIKey is NZFXJDNTODCVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO.C10H7F3N4/c1-15(2)8-12(6-7-17-15)9-16-10-13-4-3-5-14(13)11-16;11-10(12,13)9-6(2-1-5-15-9)7-3-4-8(14)17-16-7/h12-14H,3-11H2,1-2H3;1-5H,(H2,14,17).
What are the key properties of 2-[(2,2-dimethyloxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-amine?
2-[(2,2-dimethyloxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-amine has a molecular weight of 477.58 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyloxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-amine is sourced from PubChem (CID 164557761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).