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

C21H22F2N4O — CID 171504227

IUPAC1-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol
SMILESC[C@@H](Nc1cnnc2ccc(N3CC(C)(O)C3)cc12)c1cccc(C(F)F)c1
InChIInChI=1S/C21H22F2N4O/c1-13(14-4-3-5-15(8-14)20(22)23)25-19-10-24-26-18-7-6-16(9-17(18)19)27-11-21(2,28)12-27/h3-10,13,20,28H,11-12H2,1-2H3,(H,25,26)/t13-/m1/s1
InChIKeyBWVSNIVYQQAHDL-CYBMUJFWSA-N
MW384.43 g/mol
LogP4.31
Rot. Bonds5

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

1-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol (PubChem CID 171504227) has the molecular formula C21H22F2N4O and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol.

Molecular Properties

Compound Name1-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol
PubChem CID171504227
Molecular FormulaC21H22F2N4O
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Name1-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol
SMILESC[C@@H](Nc1cnnc2ccc(N3CC(C)(O)C3)cc12)c1cccc(C(F)F)c1
InChIInChI=1S/C21H22F2N4O/c1-13(14-4-3-5-15(8-14)20(22)23)25-19-10-24-26-18-7-6-16(9-17(18)19)27-11-21(2,28)12-27/h3-10,13,20,28H,11-12H2,1-2H3,(H,25,26)/t13-/m1/s1
InChIKeyBWVSNIVYQQAHDL-CYBMUJFWSA-N
XLogP4.31
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.31
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)phenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol?
The IUPAC name of 1-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol (CID 171504227) is 1-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol.
What is the SMILES notation for 1-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol?
The canonical SMILES for 1-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol is C[C@@H](Nc1cnnc2ccc(N3CC(C)(O)C3)cc12)c1cccc(C(F)F)c1.
What is the InChIKey of 1-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol?
The InChIKey is BWVSNIVYQQAHDL-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22F2N4O/c1-13(14-4-3-5-15(8-14)20(22)23)25-19-10-24-26-18-7-6-16(9-17(18)19)27-11-21(2,28)12-27/h3-10,13,20,28H,11-12H2,1-2H3,(H,25,26)/t13-/m1/s1.
What are the key properties of 1-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol?
1-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol has a molecular weight of 384.43 g/mol, XLogP of 4.31, 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)phenyl]ethyl]amino]cinnolin-6-yl]-3-methylazetidin-3-ol is sourced from PubChem (CID 171504227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).