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

C23H27F2N3O3 — CID 130214435

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

4-[2-[1-[(2,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 130214435) has the molecular formula C23H27F2N3O3 and a molecular weight of 431.48 g/mol. Its IUPAC name is 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
• PubChem CID: 130214435
• Molecular Formula: C23H27F2N3O3
• Molecular Weight: 431.48 g/mol
• Exact Mass: 431.20
• IUPAC Name: 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1nn(Cc2ccc(F)cc2F)c2c1CCN(C(=O)CC1CCC(C(=O)O)CC1)C2
• InChI: InChI=1S/C23H27F2N3O3/c1-14-19-8-9-27(22(29)10-15-2-4-16(5-3-15)23(30)31)13-21(19)28(26-14)12-17-6-7-18(24)11-20(17)25/h6-7,11,15-16H,2-5,8-10,12-13H2,1H3,(H,30,31)
• InChIKey: JOTFFCQPKPVONZ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.48
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(2,4-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-[(2,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 130214435) is 4-[2-[1-[(2,4-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-[(2,4-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-[(2,4-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)cc2F)c2c1CCN(C(=O)CC1CCC(C(=O)O)CC1)C2.

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

The InChIKey is JOTFFCQPKPVONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O3/c1-14-19-8-9-27(22(29)10-15-2-4-16(5-3-15)23(30)31)13-21(19)28(26-14)12-17-6-7-18(24)11-20(17)25/h6-7,11,15-16H,2-5,8-10,12-13H2,1H3,(H,30,31).

What are the key properties of 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?

4-[2-[1-[(2,4-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-[(2,4-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 130214435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).