[4-[4-[[(1R)-1-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone

C26H24F4N4O3 — CID 171503924

IUPAC[4-[4-[[(1R)-1-[2-fluoro-5-hydroxy-3-(trifluoromethyl)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)c1cc(O)cc(C(F)(F)F)c1F
InChIInChI=1S/C26H24F4N4O3/c1-14(19-9-18(35)10-21(24(19)27)26(28,29)30)32-23-11-31-33-22-3-2-16(8-20(22)23)15-4-6-34(7-5-15)25(36)17-12-37-13-17/h2-4,8-11,14,17,35H,5-7,12-13H2,1H3,(H,32,33)/t14-/m1/s1
InChIKeyCCNRQSZGJDRUAH-CQSZACIVSA-N
MW516.50 g/mol
LogP4.93
Rot. Bonds5

About [4-[4-[[(1R)-1-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone

[4-[4-[[(1R)-1-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone (PubChem CID 171503924) has the molecular formula C26H24F4N4O3 and a molecular weight of 516.50 g/mol. Its IUPAC name is [4-[4-[[(1R)-1-[2-fluoro-5-hydroxy-3-(trifluoromethyl)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-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone
PubChem CID171503924
Molecular FormulaC26H24F4N4O3
Molecular Weight516.50 g/mol
Exact Mass516.18
IUPAC Name[4-[4-[[(1R)-1-[2-fluoro-5-hydroxy-3-(trifluoromethyl)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)c1cc(O)cc(C(F)(F)F)c1F
InChIInChI=1S/C26H24F4N4O3/c1-14(19-9-18(35)10-21(24(19)27)26(28,29)30)32-23-11-31-33-22-3-2-16(8-20(22)23)15-4-6-34(7-5-15)25(36)17-12-37-13-17/h2-4,8-11,14,17,35H,5-7,12-13H2,1H3,(H,32,33)/t14-/m1/s1
InChIKeyCCNRQSZGJDRUAH-CQSZACIVSA-N
XLogP4.93
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[4-[[(1R)-1-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(1R)-1-[2-fluoro-5-hydroxy-3-(trifluoromethyl)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-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone (CID 171503924) is [4-[4-[[(1R)-1-[2-fluoro-5-hydroxy-3-(trifluoromethyl)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-[2-fluoro-5-hydroxy-3-(trifluoromethyl)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-[2-fluoro-5-hydroxy-3-(trifluoromethyl)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)c1cc(O)cc(C(F)(F)F)c1F.
What is the InChIKey of [4-[4-[[(1R)-1-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone?
The InChIKey is CCNRQSZGJDRUAH-CQSZACIVSA-N. The full InChI is InChI=1S/C26H24F4N4O3/c1-14(19-9-18(35)10-21(24(19)27)26(28,29)30)32-23-11-31-33-22-3-2-16(8-20(22)23)15-4-6-34(7-5-15)25(36)17-12-37-13-17/h2-4,8-11,14,17,35H,5-7,12-13H2,1H3,(H,32,33)/t14-/m1/s1.
What are the key properties of [4-[4-[[(1R)-1-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone?
[4-[4-[[(1R)-1-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone has a molecular weight of 516.50 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(1R)-1-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone is sourced from PubChem (CID 171503924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).