4-[2-[1-[(3,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid

C23H27F2N3O3 — CID 130214434

IUPAC4-[2-[1-[(3,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCc1nn(Cc2ccc(F)c(F)c2)c2c1CCN(C(=O)CC1CCC(C(=O)O)CC1)C2
InChIInChI=1S/C23H27F2N3O3/c1-14-18-8-9-27(22(29)11-15-2-5-17(6-3-15)23(30)31)13-21(18)28(26-14)12-16-4-7-19(24)20(25)10-16/h4,7,10,15,17H,2-3,5-6,8-9,11-13H2,1H3,(H,30,31)
InChIKeyLVVYJQFGHOIPGS-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.68
Rot. Bonds5

About 4-[2-[1-[(3,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid

4-[2-[1-[(3,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 130214434) has the molecular formula C23H27F2N3O3 and a molecular weight of 431.48 g/mol. Its IUPAC name is 4-[2-[1-[(3,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[1-[(3,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID130214434
Molecular FormulaC23H27F2N3O3
Molecular Weight431.48 g/mol
Exact Mass431.20
IUPAC Name4-[2-[1-[(3,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCc1nn(Cc2ccc(F)c(F)c2)c2c1CCN(C(=O)CC1CCC(C(=O)O)CC1)C2
InChIInChI=1S/C23H27F2N3O3/c1-14-18-8-9-27(22(29)11-15-2-5-17(6-3-15)23(30)31)13-21(18)28(26-14)12-16-4-7-19(24)20(25)10-16/h4,7,10,15,17H,2-3,5-6,8-9,11-13H2,1H3,(H,30,31)
InChIKeyLVVYJQFGHOIPGS-UHFFFAOYSA-N
XLogP3.68
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[1-[(3,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(3,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[1-[(3,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 130214434) is 4-[2-[1-[(3,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[1-[(3,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[1-[(3,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is Cc1nn(Cc2ccc(F)c(F)c2)c2c1CCN(C(=O)CC1CCC(C(=O)O)CC1)C2.
What is the InChIKey of 4-[2-[1-[(3,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is LVVYJQFGHOIPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O3/c1-14-18-8-9-27(22(29)11-15-2-5-17(6-3-15)23(30)31)13-21(18)28(26-14)12-16-4-7-19(24)20(25)10-16/h4,7,10,15,17H,2-3,5-6,8-9,11-13H2,1H3,(H,30,31).
What are the key properties of 4-[2-[1-[(3,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
4-[2-[1-[(3,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 431.48 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(3,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 130214434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).