1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol

C26H29F3N4O — CID 171503950

IUPAC1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
SMILESC[C@@H](Nc1cnnc2ccc(C3=CCN(C)CC3)cc12)c1cccc(C(F)(F)C(C)(C)O)c1F
InChIInChI=1S/C26H29F3N4O/c1-16(19-6-5-7-21(24(19)27)26(28,29)25(2,3)34)31-23-15-30-32-22-9-8-18(14-20(22)23)17-10-12-33(4)13-11-17/h5-10,14-16,34H,11-13H2,1-4H3,(H,31,32)/t16-/m1/s1
InChIKeyOIBKJFVRKLQGKX-MRXNPFEDSA-N
MW470.54 g/mol
LogP5.52
Rot. Bonds6

About 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol

1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol (PubChem CID 171503950) has the molecular formula C26H29F3N4O and a molecular weight of 470.54 g/mol. Its IUPAC name is 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
PubChem CID171503950
Molecular FormulaC26H29F3N4O
Molecular Weight470.54 g/mol
Exact Mass470.23
IUPAC Name1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
SMILESC[C@@H](Nc1cnnc2ccc(C3=CCN(C)CC3)cc12)c1cccc(C(F)(F)C(C)(C)O)c1F
InChIInChI=1S/C26H29F3N4O/c1-16(19-6-5-7-21(24(19)27)26(28,29)25(2,3)34)31-23-15-30-32-22-9-8-18(14-20(22)23)17-10-12-33(4)13-11-17/h5-10,14-16,34H,11-13H2,1-4H3,(H,31,32)/t16-/m1/s1
InChIKeyOIBKJFVRKLQGKX-MRXNPFEDSA-N
XLogP5.52
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol with MolForge

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Related Compounds

N-(1-(4-(1-hydroxypropyl)cyclohexyl)azetidin-3-yl)-2-(6-(trifluoromethyl)cinnolin-4-ylamino)acetamide
CID 54769959
N-[1-[4-(1-hydroxy-2-methylpropyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide
CID 70642316
4-[4-(2-Fluorophenyl)piperazin-1-yl]-6-methylcinnoline
CID 20873453
3-(3,4-dihydro-2H-quinoxalin-1-yl)-1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-ol
CID 57943767
N-[1-[4-[(1S)-1-hydroxy-2-methylpropyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide
CID 68004089
N-[1-[4-[(1R)-1-hydroxy-2-methylpropyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide
CID 68004147
6-(bis(4-fluorophenyl)methyl)-N-(piperidin-4-yl)cinnolin-4-amine
CID 121471730
Tert-butyl 4-([6-[bis(4-fluorophenyl)(hydroxy)methyl]cinnolin-4-yl]amino)piperidine-1-carboxylate
CID 121471762
4-[[6-[Bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylic acid
CID 121485586
2-[[1-[4-[(1R)-1-hydroxy-2-methylpropyl]cyclohexyl]azetidin-3-yl]-[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide
CID 140572860
2-[[1-[4-[(1S)-1-hydroxy-2-methylpropyl]cyclohexyl]azetidin-3-yl]-[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide
CID 140572912
N-[1-[4-(1-hydroxypropylidene)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide
CID 163842855

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?
The IUPAC name of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol (CID 171503950) is 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol.
What is the SMILES notation for 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?
The canonical SMILES for 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol is C[C@@H](Nc1cnnc2ccc(C3=CCN(C)CC3)cc12)c1cccc(C(F)(F)C(C)(C)O)c1F.
What is the InChIKey of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?
The InChIKey is OIBKJFVRKLQGKX-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H29F3N4O/c1-16(19-6-5-7-21(24(19)27)26(28,29)25(2,3)34)31-23-15-30-32-22-9-8-18(14-20(22)23)17-10-12-33(4)13-11-17/h5-10,14-16,34H,11-13H2,1-4H3,(H,31,32)/t16-/m1/s1.
What are the key properties of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?
1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol has a molecular weight of 470.54 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol is sourced from PubChem (CID 171503950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).