1-[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol

C23H26F2N4O — CID 171504062

IUPAC1-[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(c2ccc3nncc(NCc4cccc(C(C)(F)F)c4)c3c2)CC1
InChIInChI=1S/C23H26F2N4O/c1-22(30)8-10-29(11-9-22)18-6-7-20-19(13-18)21(15-27-28-20)26-14-16-4-3-5-17(12-16)23(2,24)25/h3-7,12-13,15,30H,8-11,14H2,1-2H3,(H,26,28)
InChIKeyNMAJMEWOCSKGPA-UHFFFAOYSA-N
MW412.48 g/mol
LogP4.70
Rot. Bonds5

About 1-[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol

1-[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol (PubChem CID 171504062) has the molecular formula C23H26F2N4O and a molecular weight of 412.48 g/mol. Its IUPAC name is 1-[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol
PubChem CID171504062
Molecular FormulaC23H26F2N4O
Molecular Weight412.48 g/mol
Exact Mass412.21
IUPAC Name1-[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(c2ccc3nncc(NCc4cccc(C(C)(F)F)c4)c3c2)CC1
InChIInChI=1S/C23H26F2N4O/c1-22(30)8-10-29(11-9-22)18-6-7-20-19(13-18)21(15-27-28-20)26-14-16-4-3-5-17(12-16)23(2,24)25/h3-7,12-13,15,30H,8-11,14H2,1-2H3,(H,26,28)
InChIKeyNMAJMEWOCSKGPA-UHFFFAOYSA-N
XLogP4.70
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;1-[4-[[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol
CID 171503943
1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-4-methylpiperidin-4-ol
CID 171504009
6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]cinnolin-4-amine
CID 171504317
N-[[3-(difluoromethyl)phenyl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine
CID 171504351
1-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanone
CID 50997096
3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine
CID 50997095
4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]thieno[2,3-b]pyridine
CID 159832706
1-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea
CID 59684912
oxolan-3-yl-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]piperazin-1-yl]methanone
CID 171504087
5-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(3-methylphenyl)methyl]-1,2,4-triazin-3-amine
CID 112948395
methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate
CID 171504356
N-[(3-nitrophenyl)methyl]-3-piperazin-1-yl-7-(trifluoromethyl)quinolin-5-amine
CID 52937112

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol (CID 171504062) is 1-[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol is CC1(O)CCN(c2ccc3nncc(NCc4cccc(C(C)(F)F)c4)c3c2)CC1.
What is the InChIKey of 1-[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol?
The InChIKey is NMAJMEWOCSKGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O/c1-22(30)8-10-29(11-9-22)18-6-7-20-19(13-18)21(15-27-28-20)26-14-16-4-3-5-17(12-16)23(2,24)25/h3-7,12-13,15,30H,8-11,14H2,1-2H3,(H,26,28).
What are the key properties of 1-[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol?
1-[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol has a molecular weight of 412.48 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 171504062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).