1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-4-methylpiperidin-4-ol

C26H31F3N4O2 — CID 171504009

IUPAC1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-4-methylpiperidin-4-ol
SMILESC[C@@H](Nc1cnnc2ccc(N3CCC(C)(O)CC3)cc12)c1cccc(C(F)(F)C(C)(C)O)c1F
InChIInChI=1S/C26H31F3N4O2/c1-16(18-6-5-7-20(23(18)27)26(28,29)24(2,3)34)31-22-15-30-32-21-9-8-17(14-19(21)22)33-12-10-25(4,35)11-13-33/h5-9,14-16,34-35H,10-13H2,1-4H3,(H,31,32)/t16-/m1/s1
InChIKeyULWIQBZXELTMCQ-MRXNPFEDSA-N
MW488.55 g/mol
LogP5.16
Rot. Bonds6

About 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-4-methylpiperidin-4-ol

1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-4-methylpiperidin-4-ol (PubChem CID 171504009) has the molecular formula C26H31F3N4O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-4-methylpiperidin-4-ol
PubChem CID171504009
Molecular FormulaC26H31F3N4O2
Molecular Weight488.55 g/mol
Exact Mass488.24
IUPAC Name1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-4-methylpiperidin-4-ol
SMILESC[C@@H](Nc1cnnc2ccc(N3CCC(C)(O)CC3)cc12)c1cccc(C(F)(F)C(C)(C)O)c1F
InChIInChI=1S/C26H31F3N4O2/c1-16(18-6-5-7-20(23(18)27)26(28,29)24(2,3)34)31-22-15-30-32-21-9-8-17(14-19(21)22)33-12-10-25(4,35)11-13-33/h5-9,14-16,34-35H,10-13H2,1-4H3,(H,31,32)/t16-/m1/s1
InChIKeyULWIQBZXELTMCQ-MRXNPFEDSA-N
XLogP5.16
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(dimethylamino)piperidin-1-yl]cinnolin-4-amine
CID 171503953
ethane;1-[4-[[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol
CID 171503943
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(furan-2-yl)piperazin-1-yl]cinnolin-4-amine
CID 171504042
methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate
CID 171504356
1-[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol
CID 171504062
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]cinnolin-4-amine
CID 171504185
1-[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol
CID 170112128
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(3-methoxyazetidin-1-yl)cinnolin-4-amine
CID 171503930
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[(2S)-2-methylmorpholin-4-yl]cinnolin-4-amine
CID 171503964
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-N-methylazetidine-3-carboxamide
CID 171504190
N-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidin-4-yl]oxolane-3-carboxamide
CID 171503910
6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]cinnolin-4-amine
CID 171504343

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-4-methylpiperidin-4-ol?
The IUPAC name of 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) is 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-4-methylpiperidin-4-ol is C[C@@H](Nc1cnnc2ccc(N3CCC(C)(O)CC3)cc12)c1cccc(C(F)(F)C(C)(C)O)c1F.
What is the InChIKey of 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-4-methylpiperidin-4-ol?
The InChIKey is ULWIQBZXELTMCQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H31F3N4O2/c1-16(18-6-5-7-20(23(18)27)26(28,29)24(2,3)34)31-22-15-30-32-21-9-8-17(14-19(21)22)33-12-10-25(4,35)11-13-33/h5-9,14-16,34-35H,10-13H2,1-4H3,(H,31,32)/t16-/m1/s1.
What are the key properties of 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-4-methylpiperidin-4-ol?
1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-4-methylpiperidin-4-ol has a molecular weight of 488.55 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 171504009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).