9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid

C23H22F2N4O4 — CID 135296992

IUPAC9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
SMILESCOc1cc2c(cc1-c1cnn(C(F)F)c1)C1CCC(C)(C)N1n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C23H22F2N4O4/c1-23(2)5-4-17-14-6-13(12-9-26-27(10-12)22(24)25)20(33-3)7-15(14)18-8-19(30)16(21(31)32)11-28(18)29(17)23/h6-11,17,22H,4-5H2,1-3H3,(H,31,32)
InChIKeyOMALDQYNCGPTRE-UHFFFAOYSA-N
MW456.45 g/mol
LogP4.05
Rot. Bonds4

About 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid

9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid (PubChem CID 135296992) has the molecular formula C23H22F2N4O4 and a molecular weight of 456.45 g/mol. Its IUPAC name is 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid.

Molecular Properties

Compound Name9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
PubChem CID135296992
Molecular FormulaC23H22F2N4O4
Molecular Weight456.45 g/mol
Exact Mass456.16
IUPAC Name9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
SMILESCOc1cc2c(cc1-c1cnn(C(F)F)c1)C1CCC(C)(C)N1n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C23H22F2N4O4/c1-23(2)5-4-17-14-6-13(12-9-26-27(10-12)22(24)25)20(33-3)7-15(14)18-8-19(30)16(21(31)32)11-28(18)29(17)23/h6-11,17,22H,4-5H2,1-3H3,(H,31,32)
InChIKeyOMALDQYNCGPTRE-UHFFFAOYSA-N
XLogP4.05
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The IUPAC name of 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid (CID 135296992) is 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid.
What is the SMILES notation for 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The canonical SMILES for 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid is COc1cc2c(cc1-c1cnn(C(F)F)c1)C1CCC(C)(C)N1n1cc(C(=O)O)c(=O)cc1-2.
What is the InChIKey of 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The InChIKey is OMALDQYNCGPTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O4/c1-23(2)5-4-17-14-6-13(12-9-26-27(10-12)22(24)25)20(33-3)7-15(14)18-8-19(30)16(21(31)32)11-28(18)29(17)23/h6-11,17,22H,4-5H2,1-3H3,(H,31,32).
What are the key properties of 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid has a molecular weight of 456.45 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid is sourced from PubChem (CID 135296992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).