[4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone

C27H28F2N4O2 — CID 171504240

IUPAC[4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone
SMILESC[C@@H](Nc1cnnc2ccc(C3=CCN(C(=O)C4COC4)CC3)cc12)c1cccc(C(C)(F)F)c1
InChIInChI=1S/C27H28F2N4O2/c1-17(19-4-3-5-22(12-19)27(2,28)29)31-25-14-30-32-24-7-6-20(13-23(24)25)18-8-10-33(11-9-18)26(34)21-15-35-16-21/h3-8,12-14,17,21H,9-11,15-16H2,1-2H3,(H,31,32)/t17-/m1/s1
InChIKeyALOPNWOXAPXBQI-QGZVFWFLSA-N
MW478.54 g/mol
LogP5.18
Rot. Bonds6

About [4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone

[4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone (PubChem CID 171504240) has the molecular formula C27H28F2N4O2 and a molecular weight of 478.54 g/mol. Its IUPAC name is [4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone.

Molecular Properties

Compound Name[4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone
PubChem CID171504240
Molecular FormulaC27H28F2N4O2
Molecular Weight478.54 g/mol
Exact Mass478.22
IUPAC Name[4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone
SMILESC[C@@H](Nc1cnnc2ccc(C3=CCN(C(=O)C4COC4)CC3)cc12)c1cccc(C(C)(F)F)c1
InChIInChI=1S/C27H28F2N4O2/c1-17(19-4-3-5-22(12-19)27(2,28)29)31-25-14-30-32-24-7-6-20(13-23(24)25)18-8-10-33(11-9-18)26(34)21-15-35-16-21/h3-8,12-14,17,21H,9-11,15-16H2,1-2H3,(H,31,32)/t17-/m1/s1
InChIKeyALOPNWOXAPXBQI-QGZVFWFLSA-N
XLogP5.18
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone with MolForge

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Related Compounds

[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone
CID 171503947
[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone
CID 171504225
[4-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone
CID 171504092
oxolan-3-yl-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]piperazin-1-yl]methanone
CID 171504087
N-[[3-(difluoromethyl)phenyl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine
CID 171504351
[(3R)-4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3-methylpiperazin-1-yl]-(oxetan-3-yl)methanone
CID 171504234
tert-butyl 4-[1-methyl-2-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175848492
1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 159424789
tert-butyl 4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 153283520
[4-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
CID 170112748
N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-4-amine
CID 171504347
2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 57336606

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone?
The IUPAC name of [4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone (CID 171504240) is [4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone.
What is the SMILES notation for [4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone?
The canonical SMILES for [4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone is C[C@@H](Nc1cnnc2ccc(C3=CCN(C(=O)C4COC4)CC3)cc12)c1cccc(C(C)(F)F)c1.
What is the InChIKey of [4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone?
The InChIKey is ALOPNWOXAPXBQI-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H28F2N4O2/c1-17(19-4-3-5-22(12-19)27(2,28)29)31-25-14-30-32-24-7-6-20(13-23(24)25)18-8-10-33(11-9-18)26(34)21-15-35-16-21/h3-8,12-14,17,21H,9-11,15-16H2,1-2H3,(H,31,32)/t17-/m1/s1.
What are the key properties of [4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone?
[4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone has a molecular weight of 478.54 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone is sourced from PubChem (CID 171504240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).