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

C26H34ClFN4O3 — CID 130214477

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

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 (PubChem CID 130214477) has the molecular formula C26H34ClFN4O3 and a molecular weight of 505.03 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.

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
• PubChem CID: 130214477
• Molecular Formula: C26H34ClFN4O3
• Molecular Weight: 505.03 g/mol
• Exact Mass: 504.23
• 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
• SMILES: Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1)C2
• InChI: InChI=1S/C26H34ClFN4O3/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/h5-6,14,18H,7-13,15-16H2,1-4H3
• InChIKey: GTPWNAFRSYVKHF-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.03
LogP ≤ 5	4.95
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]piperidine-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]piperidine-1-carboxylate (CID 130214477) 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.

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?

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 is Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1)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]piperidine-1-carboxylate?

The InChIKey is GTPWNAFRSYVKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClFN4O3/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/h5-6,14,18H,7-13,15-16H2,1-4H3.

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?

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 has a molecular weight of 505.03 g/mol, XLogP of 4.95, 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]piperidine-1-carboxylate is sourced from PubChem (CID 130214477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).