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

C24H24F3N3O — CID 171504405

IUPAC4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol
SMILESC[C@@H](Nc1cnnc2ccc(C3=CCC(O)CC3)cc12)c1cccc(C(C)(F)F)c1F
InChIInChI=1S/C24H24F3N3O/c1-14(18-4-3-5-20(23(18)25)24(2,26)27)29-22-13-28-30-21-11-8-16(12-19(21)22)15-6-9-17(31)10-7-15/h3-6,8,11-14,17,31H,7,9-10H2,1-2H3,(H,29,30)/t14-,17?/m1/s1
InChIKeyLBPZVVDACDUMHM-XPCCGILXSA-N
MW427.47 g/mol
LogP5.98
Rot. Bonds5

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

4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol (PubChem CID 171504405) has the molecular formula C24H24F3N3O and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol.

Molecular Properties

Compound Name4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol
PubChem CID171504405
Molecular FormulaC24H24F3N3O
Molecular Weight427.47 g/mol
Exact Mass427.19
IUPAC Name4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol
SMILESC[C@@H](Nc1cnnc2ccc(C3=CCC(O)CC3)cc12)c1cccc(C(C)(F)F)c1F
InChIInChI=1S/C24H24F3N3O/c1-14(18-4-3-5-20(23(18)25)24(2,26)27)29-22-13-28-30-21-11-8-16(12-19(21)22)15-6-9-17(31)10-7-15/h3-6,8,11-14,17,31H,7,9-10H2,1-2H3,(H,29,30)/t14-,17?/m1/s1
InChIKeyLBPZVVDACDUMHM-XPCCGILXSA-N
XLogP5.98
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 55.98
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-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol?
The IUPAC name of 4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol (CID 171504405) is 4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol.
What is the SMILES notation for 4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol?
The canonical SMILES for 4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol is C[C@@H](Nc1cnnc2ccc(C3=CCC(O)CC3)cc12)c1cccc(C(C)(F)F)c1F.
What is the InChIKey of 4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol?
The InChIKey is LBPZVVDACDUMHM-XPCCGILXSA-N. The full InChI is InChI=1S/C24H24F3N3O/c1-14(18-4-3-5-20(23(18)25)24(2,26)27)29-22-13-28-30-21-11-8-16(12-19(21)22)15-6-9-17(31)10-7-15/h3-6,8,11-14,17,31H,7,9-10H2,1-2H3,(H,29,30)/t14-,17?/m1/s1.
What are the key properties of 4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol?
4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol has a molecular weight of 427.47 g/mol, XLogP of 5.98, 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-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol is sourced from PubChem (CID 171504405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).