1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate;methane

C49H64Cl2F2N8O6 — CID 162146087

About 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate;methane

1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate;methane (PubChem CID 162146087) has the molecular formula C49H64Cl2F2N8O6 and a molecular weight of 970.00 g/mol. Its IUPAC name is 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate;methane.

Molecular Properties

• Compound Name: 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate;methane
• PubChem CID: 162146087
• Molecular Formula: C49H64Cl2F2N8O6
• Molecular Weight: 970.00 g/mol
• Exact Mass: 968.43
• IUPAC Name: 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate;methane
• SMILES: C.CCOC(=O)C1CCN(C(C)C(=O)N2CCc3c(C)nn(Cc4ccc(Cl)cc4F)c3C2)CC1.Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)C(C)N1CCC(C(=O)O)CC1)C2
• InChI: InChI=1S/C25H32ClFN4O3.C23H28ClFN4O3.CH4/c1-4-34-25(33)18-7-10-29(11-8-18)17(3)24(32)30-12-9-21-16(2)28-31(23(21)15-30)14-19-5-6-20(26)13-22(19)27;1-14-19-7-10-28(22(30)15(2)27-8-5-16(6-9-27)23(31)32)13-21(19)29(26-14)12-17-3-4-18(24)11-20(17)25;/h5-6,13,17-18H,4,7-12,14-15H2,1-3H3;3-4,11,15-16H,5-10,12-13H2,1-2H3,(H,31,32);1H4
• InChIKey: ZKOMNNLRDPXBDN-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 146.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.00
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate;methane?

The IUPAC name of 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate;methane (CID 162146087) is 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate;methane.

What is the SMILES notation for 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate;methane?

The canonical SMILES for 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate;methane is C.CCOC(=O)C1CCN(C(C)C(=O)N2CCc3c(C)nn(Cc4ccc(Cl)cc4F)c3C2)CC1.Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)C(C)N1CCC(C(=O)O)CC1)C2.

What is the InChIKey of 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate;methane?

The InChIKey is ZKOMNNLRDPXBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClFN4O3.C23H28ClFN4O3.CH4/c1-4-34-25(33)18-7-10-29(11-8-18)17(3)24(32)30-12-9-21-16(2)28-31(23(21)15-30)14-19-5-6-20(26)13-22(19)27;1-14-19-7-10-28(22(30)15(2)27-8-5-16(6-9-27)23(31)32)13-21(19)29(26-14)12-17-3-4-18(24)11-20(17)25;/h5-6,13,17-18H,4,7-12,14-15H2,1-3H3;3-4,11,15-16H,5-10,12-13H2,1-2H3,(H,31,32);1H4.

What are the key properties of 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate;methane?

1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate;methane has a molecular weight of 970.00 g/mol, XLogP of 7.32, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate;methane is sourced from PubChem (CID 162146087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).