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

C23H28F3N5O — CID 169222036

IUPAC2-[dideuterio-[(3S)-oxan-3-yl]methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILES[2H]C([2H])([C@@H]1CCCOC1)N1CC2CC(Nc3ccc(-c4cccnc4C(F)(F)F)nn3)CC2C1
InChIInChI=1S/C23H28F3N5O/c24-23(25,26)22-19(4-1-7-27-22)20-5-6-21(30-29-20)28-18-9-16-12-31(13-17(16)10-18)11-15-3-2-8-32-14-15/h1,4-7,15-18H,2-3,8-14H2,(H,28,30)/t15-,16?,17?,18?/m0/s1/i11D2
InChIKeyBIVWOXQVYAKHBE-ZMBFHLDYSA-N
MW449.52 g/mol
LogP4.11
Rot. Bonds5

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

2-[dideuterio-[(3S)-oxan-3-yl]methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 169222036) has the molecular formula C23H28F3N5O and a molecular weight of 449.52 g/mol. Its IUPAC name is 2-[dideuterio-[(3S)-oxan-3-yl]methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name2-[dideuterio-[(3S)-oxan-3-yl]methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID169222036
Molecular FormulaC23H28F3N5O
Molecular Weight449.52 g/mol
Exact Mass449.24
IUPAC Name2-[dideuterio-[(3S)-oxan-3-yl]methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILES[2H]C([2H])([C@@H]1CCCOC1)N1CC2CC(Nc3ccc(-c4cccnc4C(F)(F)F)nn3)CC2C1
InChIInChI=1S/C23H28F3N5O/c24-23(25,26)22-19(4-1-7-27-22)20-5-6-21(30-29-20)28-18-9-16-12-31(13-17(16)10-18)11-15-3-2-8-32-14-15/h1,4-7,15-18H,2-3,8-14H2,(H,28,30)/t15-,16?,17?,18?/m0/s1/i11D2
InChIKeyBIVWOXQVYAKHBE-ZMBFHLDYSA-N
XLogP4.11
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[dideuterio-[(3S)-oxan-3-yl]methyl]-N-[6-[2-(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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Related Compounds

(3aS,6aR)-2-[dideuterio(oxepan-4-yl)methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175998621
(3aS,6aR)-2-[dideuterio-(2,2,6,6-tetramethyloxan-4-yl)methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175998626
2-[dideuterio-[(4S)-2,2-dimethyloxan-4-yl]methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 169222023
(3aS)-2-(oxan-4-ylmethyl)-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 164557763
(3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-[6-[4-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175998619
3-[6-[[(3aR,6aS)-2-[dideuterio-[(3S)-oxan-3-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-5-fluoro-N-methylbenzamide
CID 175791491
(3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-[6-[4-(difluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175998588
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
(3aS,6aR)-N-[6-(2,5-dimethylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 156899241
2-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4-fluorobenzonitrile
CID 142563557
(3aR,6aS)-2-[dideuterio-(2,2-dimethyloxan-4-yl)methyl]-N-[6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 171600835
(3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 166793899

Frequently Asked Questions

What is the IUPAC name of 2-[dideuterio-[(3S)-oxan-3-yl]methyl]-N-[6-[2-(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-[(3S)-oxan-3-yl]methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 169222036) is 2-[dideuterio-[(3S)-oxan-3-yl]methyl]-N-[6-[2-(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-[(3S)-oxan-3-yl]methyl]-N-[6-[2-(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-[(3S)-oxan-3-yl]methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is [2H]C([2H])([C@@H]1CCCOC1)N1CC2CC(Nc3ccc(-c4cccnc4C(F)(F)F)nn3)CC2C1.
What is the InChIKey of 2-[dideuterio-[(3S)-oxan-3-yl]methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is BIVWOXQVYAKHBE-ZMBFHLDYSA-N. The full InChI is InChI=1S/C23H28F3N5O/c24-23(25,26)22-19(4-1-7-27-22)20-5-6-21(30-29-20)28-18-9-16-12-31(13-17(16)10-18)11-15-3-2-8-32-14-15/h1,4-7,15-18H,2-3,8-14H2,(H,28,30)/t15-,16?,17?,18?/m0/s1/i11D2.
What are the key properties of 2-[dideuterio-[(3S)-oxan-3-yl]methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
2-[dideuterio-[(3S)-oxan-3-yl]methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 449.52 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dideuterio-[(3S)-oxan-3-yl]methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 169222036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).