3-[6-[[(3aS,6aR)-2-[dideuterio-[(2R)-oxan-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-5-fluoro-N-methylbenzamide

C25H32FN5O2 — CID 175791483

IUPAC3-[6-[[(3aS,6aR)-2-[dideuterio-[(2R)-oxan-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-5-fluoro-N-methylbenzamide
SMILES[2H]C([2H])([C@H]1CCCCO1)N1C[C@H]2CC(Nc3ccc(-c4cc(F)cc(C(=O)NC)c4)nn3)C[C@H]2C1
InChIInChI=1S/C25H32FN5O2/c1-27-25(32)17-8-16(9-20(26)10-17)23-5-6-24(30-29-23)28-21-11-18-13-31(14-19(18)12-21)15-22-4-2-3-7-33-22/h5-6,8-10,18-19,21-22H,2-4,7,11-15H2,1H3,(H,27,32)(H,28,30)/t18-,19+,21?,22-/m1/s1/i15D2
InChIKeyFZIKRAFSLMCGCX-SAOJCHSXSA-N
MW455.57 g/mol
LogP3.33
Rot. Bonds6

About 3-[6-[[(3aS,6aR)-2-[dideuterio-[(2R)-oxan-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-5-fluoro-N-methylbenzamide

3-[6-[[(3aS,6aR)-2-[dideuterio-[(2R)-oxan-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-5-fluoro-N-methylbenzamide (PubChem CID 175791483) has the molecular formula C25H32FN5O2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 3-[6-[[(3aS,6aR)-2-[dideuterio-[(2R)-oxan-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-5-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name3-[6-[[(3aS,6aR)-2-[dideuterio-[(2R)-oxan-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-5-fluoro-N-methylbenzamide
PubChem CID175791483
Molecular FormulaC25H32FN5O2
Molecular Weight455.57 g/mol
Exact Mass455.27
IUPAC Name3-[6-[[(3aS,6aR)-2-[dideuterio-[(2R)-oxan-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-5-fluoro-N-methylbenzamide
SMILES[2H]C([2H])([C@H]1CCCCO1)N1C[C@H]2CC(Nc3ccc(-c4cc(F)cc(C(=O)NC)c4)nn3)C[C@H]2C1
InChIInChI=1S/C25H32FN5O2/c1-27-25(32)17-8-16(9-20(26)10-17)23-5-6-24(30-29-23)28-21-11-18-13-31(14-19(18)12-21)15-22-4-2-3-7-33-22/h5-6,8-10,18-19,21-22H,2-4,7,11-15H2,1H3,(H,27,32)(H,28,30)/t18-,19+,21?,22-/m1/s1/i15D2
InChIKeyFZIKRAFSLMCGCX-SAOJCHSXSA-N
XLogP3.33
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[6-[[(3aS,6aR)-2-[dideuterio-[(2R)-oxan-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-5-fluoro-N-methylbenzamide with MolForge

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Related Compounds

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-[(2S)-oxan-2-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 171600829
3-[6-(cyclopentylamino)pyridazin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 125436416
6-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyridazin-3-amine
CID 29140335
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)-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
3-[6-(methylamino)pyridazin-3-yl]-N-[4-(oxolan-2-yl)butyl]benzamide
CID 122556166
N-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 138578682
(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
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
N-[6-(4-methoxyphenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 162451720
(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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(3aS,6aR)-2-[dideuterio-[(2R)-oxan-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-5-fluoro-N-methylbenzamide?
The IUPAC name of 3-[6-[[(3aS,6aR)-2-[dideuterio-[(2R)-oxan-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-5-fluoro-N-methylbenzamide (CID 175791483) is 3-[6-[[(3aS,6aR)-2-[dideuterio-[(2R)-oxan-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-5-fluoro-N-methylbenzamide.
What is the SMILES notation for 3-[6-[[(3aS,6aR)-2-[dideuterio-[(2R)-oxan-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-5-fluoro-N-methylbenzamide?
The canonical SMILES for 3-[6-[[(3aS,6aR)-2-[dideuterio-[(2R)-oxan-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-5-fluoro-N-methylbenzamide is [2H]C([2H])([C@H]1CCCCO1)N1C[C@H]2CC(Nc3ccc(-c4cc(F)cc(C(=O)NC)c4)nn3)C[C@H]2C1.
What is the InChIKey of 3-[6-[[(3aS,6aR)-2-[dideuterio-[(2R)-oxan-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-5-fluoro-N-methylbenzamide?
The InChIKey is FZIKRAFSLMCGCX-SAOJCHSXSA-N. The full InChI is InChI=1S/C25H32FN5O2/c1-27-25(32)17-8-16(9-20(26)10-17)23-5-6-24(30-29-23)28-21-11-18-13-31(14-19(18)12-21)15-22-4-2-3-7-33-22/h5-6,8-10,18-19,21-22H,2-4,7,11-15H2,1H3,(H,27,32)(H,28,30)/t18-,19+,21?,22-/m1/s1/i15D2.
What are the key properties of 3-[6-[[(3aS,6aR)-2-[dideuterio-[(2R)-oxan-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-5-fluoro-N-methylbenzamide?
3-[6-[[(3aS,6aR)-2-[dideuterio-[(2R)-oxan-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-5-fluoro-N-methylbenzamide has a molecular weight of 455.57 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(3aS,6aR)-2-[dideuterio-[(2R)-oxan-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-5-fluoro-N-methylbenzamide is sourced from PubChem (CID 175791483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).