deuterio(fluoro)methane;6-[2-(4-ethoxycarbonylcyclohexyl)acetyl]-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;ethyl 4-[2-[3-carbamoyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane

C52H68F3N7O9 — CID 159819859

About deuterio(fluoro)methane;6-[2-(4-ethoxycarbonylcyclohexyl)acetyl]-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;ethyl 4-[2-[3-carbamoyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane

deuterio(fluoro)methane;6-[2-(4-ethoxycarbonylcyclohexyl)acetyl]-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;ethyl 4-[2-[3-carbamoyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane (PubChem CID 159819859) has the molecular formula C52H68F3N7O9 and a molecular weight of 993.16 g/mol. Its IUPAC name is deuterio(fluoro)methane;6-[2-(4-ethoxycarbonylcyclohexyl)acetyl]-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;ethyl 4-[2-[3-carbamoyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane.

Molecular Properties

• Compound Name: deuterio(fluoro)methane;6-[2-(4-ethoxycarbonylcyclohexyl)acetyl]-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;ethyl 4-[2-[3-carbamoyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane
• PubChem CID: 159819859
• Molecular Formula: C52H68F3N7O9
• Molecular Weight: 993.16 g/mol
• Exact Mass: 992.51
• IUPAC Name: deuterio(fluoro)methane;6-[2-(4-ethoxycarbonylcyclohexyl)acetyl]-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;ethyl 4-[2-[3-carbamoyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane
• SMILES: C.CCOC(=O)C1CCC(CC(=O)N2CCc3c(C(=O)O)nn(Cc4ccc(F)cc4)c3C2)CC1.CCOC(=O)C1CCC(CC(=O)N2CCc3c(C(N)=O)nn(Cc4ccc(F)cc4)c3C2)CC1.[2H]CF
• InChI: InChI=1S/C25H31FN4O4.C25H30FN3O5.CH3F.CH4/c1-2-34-25(33)18-7-3-16(4-8-18)13-22(31)29-12-11-20-21(15-29)30(28-23(20)24(27)32)14-17-5-9-19(26)10-6-17;1-2-34-25(33)18-7-3-16(4-8-18)13-22(30)28-12-11-20-21(15-28)29(27-23(20)24(31)32)14-17-5-9-19(26)10-6-17;1-2;/h5-6,9-10,16,18H,2-4,7-8,11-15H2,1H3,(H2,27,32);5-6,9-10,16,18H,2-4,7-8,11-15H2,1H3,(H,31,32);1H3;1H4/i;;1D
• InChIKey: NMCBEVLMJNKEEE-XZVVQQHRSA-N
• XLogP: 7.45
• TPSA: 209.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.16
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;6-[2-(4-ethoxycarbonylcyclohexyl)acetyl]-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;ethyl 4-[2-[3-carbamoyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane?

The IUPAC name of deuterio(fluoro)methane;6-[2-(4-ethoxycarbonylcyclohexyl)acetyl]-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;ethyl 4-[2-[3-carbamoyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane (CID 159819859) is deuterio(fluoro)methane;6-[2-(4-ethoxycarbonylcyclohexyl)acetyl]-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;ethyl 4-[2-[3-carbamoyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane.

What is the SMILES notation for deuterio(fluoro)methane;6-[2-(4-ethoxycarbonylcyclohexyl)acetyl]-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;ethyl 4-[2-[3-carbamoyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane?

The canonical SMILES for deuterio(fluoro)methane;6-[2-(4-ethoxycarbonylcyclohexyl)acetyl]-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;ethyl 4-[2-[3-carbamoyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane is C.CCOC(=O)C1CCC(CC(=O)N2CCc3c(C(=O)O)nn(Cc4ccc(F)cc4)c3C2)CC1.CCOC(=O)C1CCC(CC(=O)N2CCc3c(C(N)=O)nn(Cc4ccc(F)cc4)c3C2)CC1.[2H]CF.

What is the InChIKey of deuterio(fluoro)methane;6-[2-(4-ethoxycarbonylcyclohexyl)acetyl]-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;ethyl 4-[2-[3-carbamoyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane?

The InChIKey is NMCBEVLMJNKEEE-XZVVQQHRSA-N. The full InChI is InChI=1S/C25H31FN4O4.C25H30FN3O5.CH3F.CH4/c1-2-34-25(33)18-7-3-16(4-8-18)13-22(31)29-12-11-20-21(15-29)30(28-23(20)24(27)32)14-17-5-9-19(26)10-6-17;1-2-34-25(33)18-7-3-16(4-8-18)13-22(30)28-12-11-20-21(15-28)29(27-23(20)24(31)32)14-17-5-9-19(26)10-6-17;1-2;/h5-6,9-10,16,18H,2-4,7-8,11-15H2,1H3,(H2,27,32);5-6,9-10,16,18H,2-4,7-8,11-15H2,1H3,(H,31,32);1H3;1H4/i;;1D;.

What are the key properties of deuterio(fluoro)methane;6-[2-(4-ethoxycarbonylcyclohexyl)acetyl]-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;ethyl 4-[2-[3-carbamoyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane?

deuterio(fluoro)methane;6-[2-(4-ethoxycarbonylcyclohexyl)acetyl]-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;ethyl 4-[2-[3-carbamoyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane has a molecular weight of 993.16 g/mol, XLogP of 7.45, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for deuterio(fluoro)methane;6-[2-(4-ethoxycarbonylcyclohexyl)acetyl]-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;ethyl 4-[2-[3-carbamoyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane is sourced from PubChem (CID 159819859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).