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

C24H28FN5O — CID 142563557

IUPAC2-[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
SMILESN#Cc1ccc(F)cc1-c1ccc(NC2C[C@@H]3CN(CC4CCOCC4)C[C@@H]3C2)nn1
InChIInChI=1S/C24H28FN5O/c25-20-2-1-17(12-26)22(11-20)23-3-4-24(29-28-23)27-21-9-18-14-30(15-19(18)10-21)13-16-5-7-31-8-6-16/h1-4,11,16,18-19,21H,5-10,13-15H2,(H,27,29)/t18-,19+,21?
InChIKeyVCQXEXFXHXMBOB-PMSBKCLSSA-N
MW421.52 g/mol
LogP3.70
Rot. Bonds5

About 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

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 (PubChem CID 142563557) has the molecular formula C24H28FN5O and a molecular weight of 421.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID142563557
Molecular FormulaC24H28FN5O
Molecular Weight421.52 g/mol
Exact Mass421.23
IUPAC Name2-[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
SMILESN#Cc1ccc(F)cc1-c1ccc(NC2C[C@@H]3CN(CC4CCOCC4)C[C@@H]3C2)nn1
InChIInChI=1S/C24H28FN5O/c25-20-2-1-17(12-26)22(11-20)23-3-4-24(29-28-23)27-21-9-18-14-30(15-19(18)10-21)13-16-5-7-31-8-6-16/h1-4,11,16,18-19,21H,5-10,13-15H2,(H,27,29)/t18-,19+,21?
InChIKeyVCQXEXFXHXMBOB-PMSBKCLSSA-N
XLogP3.70
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
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
(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
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-(1-methylpyrazol-4-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 142563520
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
(3aS)-N-(6-morpholin-4-ylpyridazin-3-yl)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 138578320
(3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]methyl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 161011811
(3aR,6aS)-N-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 138578957
N-[6-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 168795278
N-[3-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4,5-difluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 175791534
N-[6-(5-fluoro-2-methylphenyl)-4-methylsulfonylpyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 167431515

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(F)cc1-c1ccc(NC2C[C@@H]3CN(CC4CCOCC4)C[C@@H]3C2)nn1.
What is the InChIKey of 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?
The InChIKey is VCQXEXFXHXMBOB-PMSBKCLSSA-N. The full InChI is InChI=1S/C24H28FN5O/c25-20-2-1-17(12-26)22(11-20)23-3-4-24(29-28-23)27-21-9-18-14-30(15-19(18)10-21)13-16-5-7-31-8-6-16/h1-4,11,16,18-19,21H,5-10,13-15H2,(H,27,29)/t18-,19+,21?.
What are the key properties of 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?
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 has a molecular weight of 421.52 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142563557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).