(6R)-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-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

C22H19ClF2N4O3 — CID 135296952

IUPAC(6R)-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-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
SMILESCC1(C)CC[C@@H]2c3cc(-c4cnn(C(F)F)c4)c(Cl)cc3-c3cc(=O)c(C(=O)O)cn3N21
InChIInChI=1S/C22H19ClF2N4O3/c1-22(2)4-3-17-13-5-12(11-8-26-27(9-11)21(24)25)16(23)6-14(13)18-7-19(30)15(20(31)32)10-28(18)29(17)22/h5-10,17,21H,3-4H2,1-2H3,(H,31,32)/t17-/m1/s1
InChIKeyFCQZAOFNQDDQIN-QGZVFWFLSA-N
MW460.87 g/mol
LogP4.69
Rot. Bonds3

About (6R)-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-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

(6R)-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-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 135296952) has the molecular formula C22H19ClF2N4O3 and a molecular weight of 460.87 g/mol. Its IUPAC name is (6R)-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-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 Name(6R)-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-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 CID135296952
Molecular FormulaC22H19ClF2N4O3
Molecular Weight460.87 g/mol
Exact Mass460.11
IUPAC Name(6R)-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-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
SMILESCC1(C)CC[C@@H]2c3cc(-c4cnn(C(F)F)c4)c(Cl)cc3-c3cc(=O)c(C(=O)O)cn3N21
InChIInChI=1S/C22H19ClF2N4O3/c1-22(2)4-3-17-13-5-12(11-8-26-27(9-11)21(24)25)16(23)6-14(13)18-7-19(30)15(20(31)32)10-28(18)29(17)22/h5-10,17,21H,3-4H2,1-2H3,(H,31,32)/t17-/m1/s1
InChIKeyFCQZAOFNQDDQIN-QGZVFWFLSA-N
XLogP4.69
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R)-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-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 (6R)-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-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 135296952) is (6R)-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-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 (6R)-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-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 (6R)-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-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 CC1(C)CC[C@@H]2c3cc(-c4cnn(C(F)F)c4)c(Cl)cc3-c3cc(=O)c(C(=O)O)cn3N21.
What is the InChIKey of (6R)-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-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 FCQZAOFNQDDQIN-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H19ClF2N4O3/c1-22(2)4-3-17-13-5-12(11-8-26-27(9-11)21(24)25)16(23)6-14(13)18-7-19(30)15(20(31)32)10-28(18)29(17)22/h5-10,17,21H,3-4H2,1-2H3,(H,31,32)/t17-/m1/s1.
What are the key properties of (6R)-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-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?
(6R)-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-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 460.87 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-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 135296952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).