tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride

C47H61Cl3F2N8O4 — CID 158436805

About tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride

tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride (PubChem CID 158436805) has the molecular formula C47H61Cl3F2N8O4 and a molecular weight of 946.41 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride
• PubChem CID: 158436805
• Molecular Formula: C47H61Cl3F2N8O4
• Molecular Weight: 946.41 g/mol
• Exact Mass: 944.38
• IUPAC Name: tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride
• SMILES: Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1)C2.Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CC1CCNCC1)C2.Cl
• InChI: InChI=1S/C26H34ClFN4O3.C21H26ClFN4O.ClH/c1-17-21-9-12-31(16-23(21)32(29-17)15-19-5-6-20(27)14-22(19)28)24(33)13-18-7-10-30(11-8-18)25(34)35-26(2,3)4;1-14-18-6-9-26(21(28)10-15-4-7-24-8-5-15)13-20(18)27(25-14)12-16-2-3-17(22)11-19(16)23;/h5-6,14,18H,7-13,15-16H2,1-4H3;2-3,11,15,24H,4-10,12-13H2,1H3;1H
• InChIKey: RFJICIDQDVKZNK-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 117.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.41
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride?

The IUPAC name of tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride (CID 158436805) is tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride.

What is the SMILES notation for tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride?

The canonical SMILES for tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride is Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1)C2.Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CC1CCNCC1)C2.Cl.

What is the InChIKey of tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride?

The InChIKey is RFJICIDQDVKZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClFN4O3.C21H26ClFN4O.ClH/c1-17-21-9-12-31(16-23(21)32(29-17)15-19-5-6-20(27)14-22(19)28)24(33)13-18-7-10-30(11-8-18)25(34)35-26(2,3)4;1-14-18-6-9-26(21(28)10-15-4-7-24-8-5-15)13-20(18)27(25-14)12-16-2-3-17(22)11-19(16)23;/h5-6,14,18H,7-13,15-16H2,1-4H3;2-3,11,15,24H,4-10,12-13H2,1H3;1H.

What are the key properties of tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride?

tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride has a molecular weight of 946.41 g/mol, XLogP of 8.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride is sourced from PubChem (CID 158436805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).