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

C21H21F3N4O — CID 171571870

IUPAC1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol
SMILESC[C@@H](Nc1cnnc2ccc(N3CC(C)(O)C3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H21F3N4O/c1-12(14-4-3-5-15(19(14)22)20(23)24)26-18-9-25-27-17-7-6-13(8-16(17)18)28-10-21(2,29)11-28/h3-9,12,20,29H,10-11H2,1-2H3,(H,26,27)/t12-/m1/s1
InChIKeyWNIDAINSTVGAGK-GFCCVEGCSA-N
MW402.42 g/mol
LogP4.45
Rot. Bonds5

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

1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol (PubChem CID 171571870) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol.

Molecular Properties

Compound Name1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol
PubChem CID171571870
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol
SMILESC[C@@H](Nc1cnnc2ccc(N3CC(C)(O)C3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H21F3N4O/c1-12(14-4-3-5-15(19(14)22)20(23)24)26-18-9-25-27-17-7-6-13(8-16(17)18)28-10-21(2,29)11-28/h3-9,12,20,29H,10-11H2,1-2H3,(H,26,27)/t12-/m1/s1
InChIKeyWNIDAINSTVGAGK-GFCCVEGCSA-N
XLogP4.45
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol?
The IUPAC name of 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol (CID 171571870) is 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol.
What is the SMILES notation for 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol?
The canonical SMILES for 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol is C[C@@H](Nc1cnnc2ccc(N3CC(C)(O)C3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol?
The InChIKey is WNIDAINSTVGAGK-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-12(14-4-3-5-15(19(14)22)20(23)24)26-18-9-25-27-17-7-6-13(8-16(17)18)28-10-21(2,29)11-28/h3-9,12,20,29H,10-11H2,1-2H3,(H,26,27)/t12-/m1/s1.
What are the key properties of 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol?
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol has a molecular weight of 402.42 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol is sourced from PubChem (CID 171571870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).