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

C25H32F3N5O — CID 169222023

IUPAC2-[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
SMILES[2H]C([2H])([C@H]1CCOC(C)(C)C1)N1CC2CC(Nc3ccc(-c4cccnc4C(F)(F)F)nn3)CC2C1
InChIInChI=1S/C25H32F3N5O/c1-24(2)12-16(7-9-34-24)13-33-14-17-10-19(11-18(17)15-33)30-22-6-5-21(31-32-22)20-4-3-8-29-23(20)25(26,27)28/h3-6,8,16-19H,7,9-15H2,1-2H3,(H,30,32)/t16-,17?,18?,19?/m0/s1/i13D2
InChIKeyMIDNMTWOMVIGHF-ZEVSZNIWSA-N
MW477.57 g/mol
LogP4.88
Rot. Bonds5

About 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

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 (PubChem CID 169222023) has the molecular formula C25H32F3N5O and a molecular weight of 477.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID169222023
Molecular FormulaC25H32F3N5O
Molecular Weight477.57 g/mol
Exact Mass477.27
IUPAC Name2-[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
SMILES[2H]C([2H])([C@H]1CCOC(C)(C)C1)N1CC2CC(Nc3ccc(-c4cccnc4C(F)(F)F)nn3)CC2C1
InChIInChI=1S/C25H32F3N5O/c1-24(2)12-16(7-9-34-24)13-33-14-17-10-19(11-18(17)15-33)30-22-6-5-21(31-32-22)20-4-3-8-29-23(20)25(26,27)28/h3-6,8,16-19H,7,9-15H2,1-2H3,(H,30,32)/t16-,17?,18?,19?/m0/s1/i13D2
InChIKeyMIDNMTWOMVIGHF-ZEVSZNIWSA-N
XLogP4.88
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([C@H]1CCOC(C)(C)C1)N1CC2CC(Nc3ccc(-c4cccnc4C(F)(F)F)nn3)CC2C1.
What is the InChIKey of 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?
The InChIKey is MIDNMTWOMVIGHF-ZEVSZNIWSA-N. The full InChI is InChI=1S/C25H32F3N5O/c1-24(2)12-16(7-9-34-24)13-33-14-17-10-19(11-18(17)15-33)30-22-6-5-21(31-32-22)20-4-3-8-29-23(20)25(26,27)28/h3-6,8,16-19H,7,9-15H2,1-2H3,(H,30,32)/t16-,17?,18?,19?/m0/s1/i13D2.
What are the key properties of 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?
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 has a molecular weight of 477.57 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169222023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).