4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol

C23H22F3N3O — CID 171504131

IUPAC4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol
SMILESC[C@@H](Nc1cnnc2ccc(C3=CCC(O)CC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C23H22F3N3O/c1-13(17-3-2-4-18(22(17)24)23(25)26)28-21-12-27-29-20-10-7-15(11-19(20)21)14-5-8-16(30)9-6-14/h2-5,7,10-13,16,23,30H,6,8-9H2,1H3,(H,28,29)/t13-,16?/m1/s1
InChIKeyXSMYRFIWQDEABG-JBZHPUCOSA-N
MW413.44 g/mol
LogP5.81
Rot. Bonds5

About 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol

4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol (PubChem CID 171504131) has the molecular formula C23H22F3N3O and a molecular weight of 413.44 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol.

Molecular Properties

Compound Name4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol
PubChem CID171504131
Molecular FormulaC23H22F3N3O
Molecular Weight413.44 g/mol
Exact Mass413.17
IUPAC Name4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol
SMILESC[C@@H](Nc1cnnc2ccc(C3=CCC(O)CC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C23H22F3N3O/c1-13(17-3-2-4-18(22(17)24)23(25)26)28-21-12-27-29-20-10-7-15(11-19(20)21)14-5-8-16(30)9-6-14/h2-5,7,10-13,16,23,30H,6,8-9H2,1H3,(H,28,29)/t13-,16?/m1/s1
InChIKeyXSMYRFIWQDEABG-JBZHPUCOSA-N
XLogP5.81
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol?
The IUPAC name of 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol (CID 171504131) is 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol.
What is the SMILES notation for 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol?
The canonical SMILES for 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol is C[C@@H](Nc1cnnc2ccc(C3=CCC(O)CC3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol?
The InChIKey is XSMYRFIWQDEABG-JBZHPUCOSA-N. The full InChI is InChI=1S/C23H22F3N3O/c1-13(17-3-2-4-18(22(17)24)23(25)26)28-21-12-27-29-20-10-7-15(11-19(20)21)14-5-8-16(30)9-6-14/h2-5,7,10-13,16,23,30H,6,8-9H2,1H3,(H,28,29)/t13-,16?/m1/s1.
What are the key properties of 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol?
4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol has a molecular weight of 413.44 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol is sourced from PubChem (CID 171504131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).