tert-butyl 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C28H36ClFN4O3 — CID 130214478

About tert-butyl 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 130214478) has the molecular formula C28H36ClFN4O3 and a molecular weight of 531.07 g/mol. Its IUPAC name is tert-butyl 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 130214478
• Molecular Formula: C28H36ClFN4O3
• Molecular Weight: 531.07 g/mol
• Exact Mass: 530.25
• IUPAC Name: tert-butyl 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CC1CC3CCC(C1)N3C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C28H36ClFN4O3/c1-17-23-9-10-32(16-25(23)33(31-17)15-19-5-6-20(29)14-24(19)30)26(35)13-18-11-21-7-8-22(12-18)34(21)27(36)37-28(2,3)4/h5-6,14,18,21-22H,7-13,15-16H2,1-4H3
• InChIKey: QVDHAQOSWGHVDX-UHFFFAOYSA-N
• XLogP: 5.49
• 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	531.07
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 130214478) is tert-butyl 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CC1CC3CCC(C1)N3C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is QVDHAQOSWGHVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClFN4O3/c1-17-23-9-10-32(16-25(23)33(31-17)15-19-5-6-20(29)14-24(19)30)26(35)13-18-11-21-7-8-22(12-18)34(21)27(36)37-28(2,3)4/h5-6,14,18,21-22H,7-13,15-16H2,1-4H3.

What are the key properties of tert-butyl 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 531.07 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 130214478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).