5-[2-[5,5-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-5-fluorophenoxy]pentan-1-ol;formaldehyde;2-methylpropan-2-amine

C32H41F3N4O3 — CID 176700897

IUPAC5-[2-[5,5-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-5-fluorophenoxy]pentan-1-ol;formaldehyde;2-methylpropan-2-amine
SMILESC=O.CC(C)(C)N.OCCCCCOc1cc(F)ccc1-c1nnc(-c2ccc3c(c2)CCNC3)c2c1CCC2(F)F
InChIInChI=1S/C27H28F3N3O2.C4H11N.CH2O/c28-20-6-7-21(23(15-20)35-13-3-1-2-12-34)26-22-8-10-27(29,30)24(22)25(32-33-26)18-4-5-19-16-31-11-9-17(19)14-18;1-4(2,3)5;1-2/h4-7,14-15,31,34H,1-3,8-13,16H2;5H2,1-3H3;1H2
InChIKeyJJWTXDPCWSFZDN-UHFFFAOYSA-N
MW586.70 g/mol
LogP5.73
Rot. Bonds8

About 5-[2-[5,5-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-5-fluorophenoxy]pentan-1-ol;formaldehyde;2-methylpropan-2-amine

5-[2-[5,5-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-5-fluorophenoxy]pentan-1-ol;formaldehyde;2-methylpropan-2-amine (PubChem CID 176700897) has the molecular formula C32H41F3N4O3 and a molecular weight of 586.70 g/mol. Its IUPAC name is 5-[2-[5,5-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-5-fluorophenoxy]pentan-1-ol;formaldehyde;2-methylpropan-2-amine.

Molecular Properties

Compound Name5-[2-[5,5-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-5-fluorophenoxy]pentan-1-ol;formaldehyde;2-methylpropan-2-amine
PubChem CID176700897
Molecular FormulaC32H41F3N4O3
Molecular Weight586.70 g/mol
Exact Mass586.31
IUPAC Name5-[2-[5,5-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-5-fluorophenoxy]pentan-1-ol;formaldehyde;2-methylpropan-2-amine
SMILESC=O.CC(C)(C)N.OCCCCCOc1cc(F)ccc1-c1nnc(-c2ccc3c(c2)CCNC3)c2c1CCC2(F)F
InChIInChI=1S/C27H28F3N3O2.C4H11N.CH2O/c28-20-6-7-21(23(15-20)35-13-3-1-2-12-34)26-22-8-10-27(29,30)24(22)25(32-33-26)18-4-5-19-16-31-11-9-17(19)14-18;1-4(2,3)5;1-2/h4-7,14-15,31,34H,1-3,8-13,16H2;5H2,1-3H3;1H2
InChIKeyJJWTXDPCWSFZDN-UHFFFAOYSA-N
XLogP5.73
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[2-[5,5-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-5-fluorophenoxy]pentan-1-ol;formaldehyde;2-methylpropan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5,5-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-5-fluorophenoxy]pentan-1-ol;formaldehyde;2-methylpropan-2-amine?
The IUPAC name of 5-[2-[5,5-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-5-fluorophenoxy]pentan-1-ol;formaldehyde;2-methylpropan-2-amine (CID 176700897) is 5-[2-[5,5-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-5-fluorophenoxy]pentan-1-ol;formaldehyde;2-methylpropan-2-amine.
What is the SMILES notation for 5-[2-[5,5-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-5-fluorophenoxy]pentan-1-ol;formaldehyde;2-methylpropan-2-amine?
The canonical SMILES for 5-[2-[5,5-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-5-fluorophenoxy]pentan-1-ol;formaldehyde;2-methylpropan-2-amine is C=O.CC(C)(C)N.OCCCCCOc1cc(F)ccc1-c1nnc(-c2ccc3c(c2)CCNC3)c2c1CCC2(F)F.
What is the InChIKey of 5-[2-[5,5-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-5-fluorophenoxy]pentan-1-ol;formaldehyde;2-methylpropan-2-amine?
The InChIKey is JJWTXDPCWSFZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O2.C4H11N.CH2O/c28-20-6-7-21(23(15-20)35-13-3-1-2-12-34)26-22-8-10-27(29,30)24(22)25(32-33-26)18-4-5-19-16-31-11-9-17(19)14-18;1-4(2,3)5;1-2/h4-7,14-15,31,34H,1-3,8-13,16H2;5H2,1-3H3;1H2.
What are the key properties of 5-[2-[5,5-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-5-fluorophenoxy]pentan-1-ol;formaldehyde;2-methylpropan-2-amine?
5-[2-[5,5-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-5-fluorophenoxy]pentan-1-ol;formaldehyde;2-methylpropan-2-amine has a molecular weight of 586.70 g/mol, XLogP of 5.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5,5-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-5-fluorophenoxy]pentan-1-ol;formaldehyde;2-methylpropan-2-amine is sourced from PubChem (CID 176700897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).