1-[4-[2-[6-[4-[(cyclobutylamino)methyl]quinolin-6-yl]-2,3-difluorophenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-ol

C32H38F2N4O2 — CID 178046439

IUPAC1-[4-[2-[6-[4-[(cyclobutylamino)methyl]quinolin-6-yl]-2,3-difluorophenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-ol
SMILESCc1c(CCOc2c(-c3ccc4nccc(CNC5CCC5)c4c3)ccc(F)c2F)c(C(O)C(C)(C)C)nn1C
InChIInChI=1S/C32H38F2N4O2/c1-19-23(29(37-38(19)5)31(39)32(2,3)4)14-16-40-30-24(10-11-26(33)28(30)34)20-9-12-27-25(17-20)21(13-15-35-27)18-36-22-7-6-8-22/h9-13,15,17,22,31,36,39H,6-8,14,16,18H2,1-5H3
InChIKeyAHPCAWXOIBNYAA-UHFFFAOYSA-N
MW548.68 g/mol
LogP6.57
Rot. Bonds9

About 1-[4-[2-[6-[4-[(cyclobutylamino)methyl]quinolin-6-yl]-2,3-difluorophenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-ol

1-[4-[2-[6-[4-[(cyclobutylamino)methyl]quinolin-6-yl]-2,3-difluorophenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-ol (PubChem CID 178046439) has the molecular formula C32H38F2N4O2 and a molecular weight of 548.68 g/mol. Its IUPAC name is 1-[4-[2-[6-[4-[(cyclobutylamino)methyl]quinolin-6-yl]-2,3-difluorophenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name1-[4-[2-[6-[4-[(cyclobutylamino)methyl]quinolin-6-yl]-2,3-difluorophenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-ol
PubChem CID178046439
Molecular FormulaC32H38F2N4O2
Molecular Weight548.68 g/mol
Exact Mass548.30
IUPAC Name1-[4-[2-[6-[4-[(cyclobutylamino)methyl]quinolin-6-yl]-2,3-difluorophenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-ol
SMILESCc1c(CCOc2c(-c3ccc4nccc(CNC5CCC5)c4c3)ccc(F)c2F)c(C(O)C(C)(C)C)nn1C
InChIInChI=1S/C32H38F2N4O2/c1-19-23(29(37-38(19)5)31(39)32(2,3)4)14-16-40-30-24(10-11-26(33)28(30)34)20-9-12-27-25(17-20)21(13-15-35-27)18-36-22-7-6-8-22/h9-13,15,17,22,31,36,39H,6-8,14,16,18H2,1-5H3
InChIKeyAHPCAWXOIBNYAA-UHFFFAOYSA-N
XLogP6.57
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-[6-[4-[(cyclobutylamino)methyl]quinolin-6-yl]-2,3-difluorophenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[6-[4-[(cyclobutylamino)methyl]quinolin-6-yl]-2,3-difluorophenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-ol?
The IUPAC name of 1-[4-[2-[6-[4-[(cyclobutylamino)methyl]quinolin-6-yl]-2,3-difluorophenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-ol (CID 178046439) is 1-[4-[2-[6-[4-[(cyclobutylamino)methyl]quinolin-6-yl]-2,3-difluorophenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 1-[4-[2-[6-[4-[(cyclobutylamino)methyl]quinolin-6-yl]-2,3-difluorophenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 1-[4-[2-[6-[4-[(cyclobutylamino)methyl]quinolin-6-yl]-2,3-difluorophenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-ol is Cc1c(CCOc2c(-c3ccc4nccc(CNC5CCC5)c4c3)ccc(F)c2F)c(C(O)C(C)(C)C)nn1C.
What is the InChIKey of 1-[4-[2-[6-[4-[(cyclobutylamino)methyl]quinolin-6-yl]-2,3-difluorophenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-ol?
The InChIKey is AHPCAWXOIBNYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N4O2/c1-19-23(29(37-38(19)5)31(39)32(2,3)4)14-16-40-30-24(10-11-26(33)28(30)34)20-9-12-27-25(17-20)21(13-15-35-27)18-36-22-7-6-8-22/h9-13,15,17,22,31,36,39H,6-8,14,16,18H2,1-5H3.
What are the key properties of 1-[4-[2-[6-[4-[(cyclobutylamino)methyl]quinolin-6-yl]-2,3-difluorophenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-ol?
1-[4-[2-[6-[4-[(cyclobutylamino)methyl]quinolin-6-yl]-2,3-difluorophenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 548.68 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[6-[4-[(cyclobutylamino)methyl]quinolin-6-yl]-2,3-difluorophenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 178046439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).