(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

C24H30F3N5O — CID 175998621

IUPAC(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
SMILES[2H]C([2H])(C1CCCOCC1)N1C[C@H]2CC(Nc3ccc(-c4cccnc4C(F)(F)F)nn3)C[C@H]2C1
InChIInChI=1S/C24H30F3N5O/c25-24(26,27)23-20(4-1-8-28-23)21-5-6-22(31-30-21)29-19-11-17-14-32(15-18(17)12-19)13-16-3-2-9-33-10-7-16/h1,4-6,8,16-19H,2-3,7,9-15H2,(H,29,31)/t16?,17-,18+,19?/i13D2
InChIKeyJLLHFJOYMYWPTG-ANKGALKSSA-N
MW463.54 g/mol
LogP4.50
Rot. Bonds5

About (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

(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 (PubChem CID 175998621) has the molecular formula C24H30F3N5O and a molecular weight of 463.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175998621
Molecular FormulaC24H30F3N5O
Molecular Weight463.54 g/mol
Exact Mass463.25
IUPAC Name(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
SMILES[2H]C([2H])(C1CCCOCC1)N1C[C@H]2CC(Nc3ccc(-c4cccnc4C(F)(F)F)nn3)C[C@H]2C1
InChIInChI=1S/C24H30F3N5O/c25-24(26,27)23-20(4-1-8-28-23)21-5-6-22(31-30-21)29-19-11-17-14-32(15-18(17)12-19)13-16-3-2-9-33-10-7-16/h1,4-6,8,16-19H,2-3,7,9-15H2,(H,29,31)/t16?,17-,18+,19?/i13D2
InChIKeyJLLHFJOYMYWPTG-ANKGALKSSA-N
XLogP4.50
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
(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
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,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
(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
(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
(3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)-5-(trifluoromethyl)pyridazin-3-yl]-2-[dideuterio(oxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 168795148
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
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(oxan-4-yl)methyl]-N-(4-methyl-6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175884206
4-[6-[[(3aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-3-fluorobenzamide
CID 165403968
(3aR,6aS)-N-[6-(5-fluoro-2-methoxyphenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 138578406

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C([2H])(C1CCCOCC1)N1C[C@H]2CC(Nc3ccc(-c4cccnc4C(F)(F)F)nn3)C[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is JLLHFJOYMYWPTG-ANKGALKSSA-N. The full InChI is InChI=1S/C24H30F3N5O/c25-24(26,27)23-20(4-1-8-28-23)21-5-6-22(31-30-21)29-19-11-17-14-32(15-18(17)12-19)13-16-3-2-9-33-10-7-16/h1,4-6,8,16-19H,2-3,7,9-15H2,(H,29,31)/t16?,17-,18+,19?/i13D2.
What are the key properties of (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?
(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 has a molecular weight of 463.54 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175998621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).