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

C47H63ClF2N8O4 — CID 161192253

About tert-butyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-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-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride (PubChem CID 161192253) has the molecular formula C47H63ClF2N8O4 and a molecular weight of 877.52 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-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-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride
• PubChem CID: 161192253
• Molecular Formula: C47H63ClF2N8O4
• Molecular Weight: 877.52 g/mol
• Exact Mass: 876.46
• IUPAC Name: tert-butyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride
• SMILES: Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1)C2.Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC1CCNCC1)C2.Cl
• InChI: InChI=1S/C26H35FN4O3.C21H27FN4O.ClH/c1-18-22-11-14-30(17-23(22)31(28-18)16-20-5-7-21(27)8-6-20)24(32)15-19-9-12-29(13-10-19)25(33)34-26(2,3)4;1-15-19-8-11-25(21(27)12-16-6-9-23-10-7-16)14-20(19)26(24-15)13-17-2-4-18(22)5-3-17;/h5-8,19H,9-17H2,1-4H3;2-5,16,23H,6-14H2,1H3;1H
• InChIKey: NUTGEYSMGURHPH-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 117.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.52
LogP ≤ 5	7.38
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-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-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-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride (CID 161192253) is tert-butyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-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-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-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-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride is Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1)C2.Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC1CCNCC1)C2.Cl.

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

The InChIKey is NUTGEYSMGURHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4O3.C21H27FN4O.ClH/c1-18-22-11-14-30(17-23(22)31(28-18)16-20-5-7-21(27)8-6-20)24(32)15-19-9-12-29(13-10-19)25(33)34-26(2,3)4;1-15-19-8-11-25(21(27)12-16-6-9-23-10-7-16)14-20(19)26(24-15)13-17-2-4-18(22)5-3-17;/h5-8,19H,9-17H2,1-4H3;2-5,16,23H,6-14H2,1H3;1H.

What are the key properties of tert-butyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-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-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-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 877.52 g/mol, XLogP of 7.38, 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-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate;1-[1-[(4-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 161192253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).