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-methylpiperidine-1-carboxylate

C27H36ClFN4O3 — CID 130214481

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-methylpiperidine-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-methylpiperidine-1-carboxylate (PubChem CID 130214481) has the molecular formula C27H36ClFN4O3 and a molecular weight of 519.06 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-methylpiperidine-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-methylpiperidine-1-carboxylate
• PubChem CID: 130214481
• Molecular Formula: C27H36ClFN4O3
• Molecular Weight: 519.06 g/mol
• Exact Mass: 518.25
• 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-methylpiperidine-1-carboxylate
• SMILES: Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CC1CCN(C(=O)OC(C)(C)C)C(C)C1)C2
• InChI: InChI=1S/C27H36ClFN4O3/c1-17-12-19(8-11-32(17)26(35)36-27(3,4)5)13-25(34)31-10-9-22-18(2)30-33(24(22)16-31)15-20-6-7-21(28)14-23(20)29/h6-7,14,17,19H,8-13,15-16H2,1-5H3
• InChIKey: FHEIBPTZPKSSKA-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.06
LogP ≤ 5	5.34
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-methylpiperidine-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-methylpiperidine-1-carboxylate (CID 130214481) 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-methylpiperidine-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-methylpiperidine-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-methylpiperidine-1-carboxylate is Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CC1CCN(C(=O)OC(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-methylpiperidine-1-carboxylate?

The InChIKey is FHEIBPTZPKSSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClFN4O3/c1-17-12-19(8-11-32(17)26(35)36-27(3,4)5)13-25(34)31-10-9-22-18(2)30-33(24(22)16-31)15-20-6-7-21(28)14-23(20)29/h6-7,14,17,19H,8-13,15-16H2,1-5H3.

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-methylpiperidine-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-methylpiperidine-1-carboxylate has a molecular weight of 519.06 g/mol, XLogP of 5.34, 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-methylpiperidine-1-carboxylate is sourced from PubChem (CID 130214481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).