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]-2,2-dimethylpiperidine-1-carboxylate

C28H38ClFN4O3 — CID 130214484

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]-2,2-dimethylpiperidine-1-carboxylate

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]-2,2-dimethylpiperidine-1-carboxylate (PubChem CID 130214484) has the molecular formula C28H38ClFN4O3 and a molecular weight of 533.09 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]-2,2-dimethylpiperidine-1-carboxylate.

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]-2,2-dimethylpiperidine-1-carboxylate
• PubChem CID: 130214484
• Molecular Formula: C28H38ClFN4O3
• Molecular Weight: 533.09 g/mol
• Exact Mass: 532.26
• 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]-2,2-dimethylpiperidine-1-carboxylate
• SMILES: Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CC1CCN(C(=O)OC(C)(C)C)C(C)(C)C1)C2
• InChI: InChI=1S/C28H38ClFN4O3/c1-18-22-10-11-32(17-24(22)34(31-18)16-20-7-8-21(29)14-23(20)30)25(35)13-19-9-12-33(28(5,6)15-19)26(36)37-27(2,3)4/h7-8,14,19H,9-13,15-17H2,1-6H3
• InChIKey: LFOBPKWIHWVRHW-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.09
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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]-2,2-dimethylpiperidine-1-carboxylate?

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]-2,2-dimethylpiperidine-1-carboxylate (CID 130214484) 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]-2,2-dimethylpiperidine-1-carboxylate.

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]-2,2-dimethylpiperidine-1-carboxylate?

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]-2,2-dimethylpiperidine-1-carboxylate is Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CC1CCN(C(=O)OC(C)(C)C)C(C)(C)C1)C2.

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]-2,2-dimethylpiperidine-1-carboxylate?

The InChIKey is LFOBPKWIHWVRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClFN4O3/c1-18-22-10-11-32(17-24(22)34(31-18)16-20-7-8-21(29)14-23(20)30)25(35)13-19-9-12-33(28(5,6)15-19)26(36)37-27(2,3)4/h7-8,14,19H,9-13,15-17H2,1-6H3.

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]-2,2-dimethylpiperidine-1-carboxylate?

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]-2,2-dimethylpiperidine-1-carboxylate has a molecular weight of 533.09 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]-2,2-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 130214484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).