3-[[6-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylic acid

C27H32F2N6O3 — CID 155011413

IUPAC3-[[6-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylic acid
SMILESC[C@@H]1Cc2c(ccc3c2cnn3C2CCCCO2)[C@@H](c2ccc(NC3CN(C(=O)O)C3)cn2)N1CC(F)F
InChIInChI=1S/C27H32F2N6O3/c1-16-10-20-19(6-8-23-21(20)12-31-35(23)25-4-2-3-9-38-25)26(34(16)15-24(28)29)22-7-5-17(11-30-22)32-18-13-33(14-18)27(36)37/h5-8,11-12,16,18,24-26,32H,2-4,9-10,13-15H2,1H3,(H,36,37)/t16-,25?,26+/m1/s1
InChIKeyJWJOBLQMBHUIIF-RSLICIKUSA-N
MW526.59 g/mol
LogP4.51
Rot. Bonds6

About 3-[[6-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylic acid

3-[[6-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylic acid (PubChem CID 155011413) has the molecular formula C27H32F2N6O3 and a molecular weight of 526.59 g/mol. Its IUPAC name is 3-[[6-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[6-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylic acid
PubChem CID155011413
Molecular FormulaC27H32F2N6O3
Molecular Weight526.59 g/mol
Exact Mass526.25
IUPAC Name3-[[6-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylic acid
SMILESC[C@@H]1Cc2c(ccc3c2cnn3C2CCCCO2)[C@@H](c2ccc(NC3CN(C(=O)O)C3)cn2)N1CC(F)F
InChIInChI=1S/C27H32F2N6O3/c1-16-10-20-19(6-8-23-21(20)12-31-35(23)25-4-2-3-9-38-25)26(34(16)15-24(28)29)22-7-5-17(11-30-22)32-18-13-33(14-18)27(36)37/h5-8,11-12,16,18,24-26,32H,2-4,9-10,13-15H2,1H3,(H,36,37)/t16-,25?,26+/m1/s1
InChIKeyJWJOBLQMBHUIIF-RSLICIKUSA-N
XLogP4.51
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[6-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylic acid?
The IUPAC name of 3-[[6-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylic acid (CID 155011413) is 3-[[6-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[[6-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[[6-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylic acid is C[C@@H]1Cc2c(ccc3c2cnn3C2CCCCO2)[C@@H](c2ccc(NC3CN(C(=O)O)C3)cn2)N1CC(F)F.
What is the InChIKey of 3-[[6-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylic acid?
The InChIKey is JWJOBLQMBHUIIF-RSLICIKUSA-N. The full InChI is InChI=1S/C27H32F2N6O3/c1-16-10-20-19(6-8-23-21(20)12-31-35(23)25-4-2-3-9-38-25)26(34(16)15-24(28)29)22-7-5-17(11-30-22)32-18-13-33(14-18)27(36)37/h5-8,11-12,16,18,24-26,32H,2-4,9-10,13-15H2,1H3,(H,36,37)/t16-,25?,26+/m1/s1.
What are the key properties of 3-[[6-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylic acid?
3-[[6-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylic acid has a molecular weight of 526.59 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylic acid is sourced from PubChem (CID 155011413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).