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

C25H32FN5O2 — CID 175791491

IUPAC3-[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
SMILES[2H]C([2H])([C@@H]1CCCOC1)N1C[C@H]2CC(Nc3ccc(-c4cc(F)cc(C(=O)NC)c4)nn3)C[C@H]2C1
InChIInChI=1S/C25H32FN5O2/c1-27-25(32)18-7-17(8-21(26)9-18)23-4-5-24(30-29-23)28-22-10-19-13-31(14-20(19)11-22)12-16-3-2-6-33-15-16/h4-5,7-9,16,19-20,22H,2-3,6,10-15H2,1H3,(H,27,32)(H,28,30)/t16-,19-,20+,22?/m0/s1/i12D2
InChIKeyAXTPKOJZNQJCOO-BYODZDGTSA-N
MW455.57 g/mol
LogP3.19
Rot. Bonds6

About 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

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 (PubChem CID 175791491) has the molecular formula C25H32FN5O2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID175791491
Molecular FormulaC25H32FN5O2
Molecular Weight455.57 g/mol
Exact Mass455.27
IUPAC Name3-[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
SMILES[2H]C([2H])([C@@H]1CCCOC1)N1C[C@H]2CC(Nc3ccc(-c4cc(F)cc(C(=O)NC)c4)nn3)C[C@H]2C1
InChIInChI=1S/C25H32FN5O2/c1-27-25(32)18-7-17(8-21(26)9-18)23-4-5-24(30-29-23)28-22-10-19-13-31(14-20(19)11-22)12-16-3-2-6-33-15-16/h4-5,7-9,16,19-20,22H,2-3,6,10-15H2,1H3,(H,27,32)(H,28,30)/t16-,19-,20+,22?/m0/s1/i12D2
InChIKeyAXTPKOJZNQJCOO-BYODZDGTSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([C@@H]1CCCOC1)N1C[C@H]2CC(Nc3ccc(-c4cc(F)cc(C(=O)NC)c4)nn3)C[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is AXTPKOJZNQJCOO-BYODZDGTSA-N. The full InChI is InChI=1S/C25H32FN5O2/c1-27-25(32)18-7-17(8-21(26)9-18)23-4-5-24(30-29-23)28-22-10-19-13-31(14-20(19)11-22)12-16-3-2-6-33-15-16/h4-5,7-9,16,19-20,22H,2-3,6,10-15H2,1H3,(H,27,32)(H,28,30)/t16-,19-,20+,22?/m0/s1/i12D2.
What are the key properties of 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?
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 has a molecular weight of 455.57 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175791491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).