7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxyquinoline;dihydrochloride

C35H32Cl2F3N3O2 — CID 138688885

IUPAC7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxyquinoline;dihydrochloride
SMILESCl.Cl.Fc1ccc(-c2cc(-c3ccc4cc(O[C@H]5CCNC5)c(-c5ccc(F)c(F)c5)cc4n3)ccc2O[C@H]2CCNC2)cc1
InChIInChI=1S/C35H30F3N3O2.2ClH/c36-25-6-1-21(2-7-25)28-15-23(5-10-34(28)42-26-11-13-39-19-26)32-9-4-24-17-35(43-27-12-14-40-20-27)29(18-33(24)41-32)22-3-8-30(37)31(38)16-22;;/h1-10,15-18,26-27,39-40H,11-14,19-20H2;2*1H/t26-,27-;;/m0../s1
InChIKeyJVKZITHPBPMQFF-OKOKNOAKSA-N
MW654.56 g/mol
LogP7.98
Rot. Bonds7

About 7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxyquinoline;dihydrochloride

7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxyquinoline;dihydrochloride (PubChem CID 138688885) has the molecular formula C35H32Cl2F3N3O2 and a molecular weight of 654.56 g/mol. Its IUPAC name is 7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxyquinoline;dihydrochloride.

Molecular Properties

Compound Name7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxyquinoline;dihydrochloride
PubChem CID138688885
Molecular FormulaC35H32Cl2F3N3O2
Molecular Weight654.56 g/mol
Exact Mass653.18
IUPAC Name7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxyquinoline;dihydrochloride
SMILESCl.Cl.Fc1ccc(-c2cc(-c3ccc4cc(O[C@H]5CCNC5)c(-c5ccc(F)c(F)c5)cc4n3)ccc2O[C@H]2CCNC2)cc1
InChIInChI=1S/C35H30F3N3O2.2ClH/c36-25-6-1-21(2-7-25)28-15-23(5-10-34(28)42-26-11-13-39-19-26)32-9-4-24-17-35(43-27-12-14-40-20-27)29(18-33(24)41-32)22-3-8-30(37)31(38)16-22;;/h1-10,15-18,26-27,39-40H,11-14,19-20H2;2*1H/t26-,27-;;/m0../s1
InChIKeyJVKZITHPBPMQFF-OKOKNOAKSA-N
XLogP7.98
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.56
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxyquinoline;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxyquinoline;dihydrochloride?
The IUPAC name of 7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxyquinoline;dihydrochloride (CID 138688885) is 7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxyquinoline;dihydrochloride.
What is the SMILES notation for 7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxyquinoline;dihydrochloride?
The canonical SMILES for 7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxyquinoline;dihydrochloride is Cl.Cl.Fc1ccc(-c2cc(-c3ccc4cc(O[C@H]5CCNC5)c(-c5ccc(F)c(F)c5)cc4n3)ccc2O[C@H]2CCNC2)cc1.
What is the InChIKey of 7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxyquinoline;dihydrochloride?
The InChIKey is JVKZITHPBPMQFF-OKOKNOAKSA-N. The full InChI is InChI=1S/C35H30F3N3O2.2ClH/c36-25-6-1-21(2-7-25)28-15-23(5-10-34(28)42-26-11-13-39-19-26)32-9-4-24-17-35(43-27-12-14-40-20-27)29(18-33(24)41-32)22-3-8-30(37)31(38)16-22;;/h1-10,15-18,26-27,39-40H,11-14,19-20H2;2*1H/t26-,27-;;/m0../s1.
What are the key properties of 7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxyquinoline;dihydrochloride?
7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxyquinoline;dihydrochloride has a molecular weight of 654.56 g/mol, XLogP of 7.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxyquinoline;dihydrochloride is sourced from PubChem (CID 138688885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).