[4-[6-[[(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-fluorophenyl]methanol

C25H30F4N4O2 — CID 168795190

IUPAC[4-[6-[[(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-fluorophenyl]methanol
SMILESOCc1ccc(-c2cc(C(F)(F)F)c(NC3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c(F)c1
InChIInChI=1S/C25H30F4N4O2/c26-22-7-16(14-34)1-2-20(22)23-10-21(25(27,28)29)24(32-31-23)30-19-8-17-12-33(13-18(17)9-19)11-15-3-5-35-6-4-15/h1-2,7,10,15,17-19,34H,3-6,8-9,11-14H2,(H,30,32)/t17-,18+,19?
InChIKeyRGXCOKSHPMFVLT-DFNIBXOVSA-N
MW494.53 g/mol
LogP4.34
Rot. Bonds6

About [4-[6-[[(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-fluorophenyl]methanol

[4-[6-[[(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-fluorophenyl]methanol (PubChem CID 168795190) has the molecular formula C25H30F4N4O2 and a molecular weight of 494.53 g/mol. Its IUPAC name is [4-[6-[[(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-fluorophenyl]methanol.

Molecular Properties

Compound Name[4-[6-[[(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-fluorophenyl]methanol
PubChem CID168795190
Molecular FormulaC25H30F4N4O2
Molecular Weight494.53 g/mol
Exact Mass494.23
IUPAC Name[4-[6-[[(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-fluorophenyl]methanol
SMILESOCc1ccc(-c2cc(C(F)(F)F)c(NC3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c(F)c1
InChIInChI=1S/C25H30F4N4O2/c26-22-7-16(14-34)1-2-20(22)23-10-21(25(27,28)29)24(32-31-23)30-19-8-17-12-33(13-18(17)9-19)11-15-3-5-35-6-4-15/h1-2,7,10,15,17-19,34H,3-6,8-9,11-14H2,(H,30,32)/t17-,18+,19?
InChIKeyRGXCOKSHPMFVLT-DFNIBXOVSA-N
XLogP4.34
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[6-[[(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-fluorophenyl]methanol with MolForge

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Related Compounds

[4-[6-[[(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-2,6-difluorophenyl]methanol
CID 168795126
(3aS,6aS)-N-[6-(2,4-dimethylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 156899147
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
(3aR,6aS)-N-[6-(2-fluoro-3-isocyanophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 168795249
(3aS,6aR)-N-[6-(3,3-difluoropiperidin-1-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 156899259
N-[6-(3-methylbenzimidazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 168795137
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,6aR)-N-[6-(2,5-dimethylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 156899241
(3aS,6aS)-N-[6-chloro-4-(2,3,4-trifluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 168861345
(3aS,6aR)-N-[6-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[(4-methyloxolan-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 156899151
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
(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

Frequently Asked Questions

What is the IUPAC name of [4-[6-[[(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-fluorophenyl]methanol?
The IUPAC name of [4-[6-[[(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-fluorophenyl]methanol (CID 168795190) is [4-[6-[[(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-fluorophenyl]methanol.
What is the SMILES notation for [4-[6-[[(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-fluorophenyl]methanol?
The canonical SMILES for [4-[6-[[(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-fluorophenyl]methanol is OCc1ccc(-c2cc(C(F)(F)F)c(NC3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c(F)c1.
What is the InChIKey of [4-[6-[[(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-fluorophenyl]methanol?
The InChIKey is RGXCOKSHPMFVLT-DFNIBXOVSA-N. The full InChI is InChI=1S/C25H30F4N4O2/c26-22-7-16(14-34)1-2-20(22)23-10-21(25(27,28)29)24(32-31-23)30-19-8-17-12-33(13-18(17)9-19)11-15-3-5-35-6-4-15/h1-2,7,10,15,17-19,34H,3-6,8-9,11-14H2,(H,30,32)/t17-,18+,19?.
What are the key properties of [4-[6-[[(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-fluorophenyl]methanol?
[4-[6-[[(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-fluorophenyl]methanol has a molecular weight of 494.53 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[[(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-fluorophenyl]methanol is sourced from PubChem (CID 168795190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).