2-[3-(azetidin-1-yl)cyclobutyl]acetic acid;2-[3-(azetidin-1-yl)cyclobutyl]-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride

C46H61ClF2N8O3 — CID 160871929

About 2-[3-(azetidin-1-yl)cyclobutyl]acetic acid;2-[3-(azetidin-1-yl)cyclobutyl]-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride

2-[3-(azetidin-1-yl)cyclobutyl]acetic acid;2-[3-(azetidin-1-yl)cyclobutyl]-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride (PubChem CID 160871929) has the molecular formula C46H61ClF2N8O3 and a molecular weight of 847.50 g/mol. Its IUPAC name is 2-[3-(azetidin-1-yl)cyclobutyl]acetic acid;2-[3-(azetidin-1-yl)cyclobutyl]-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-(azetidin-1-yl)cyclobutyl]acetic acid;2-[3-(azetidin-1-yl)cyclobutyl]-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride
• PubChem CID: 160871929
• Molecular Formula: C46H61ClF2N8O3
• Molecular Weight: 847.50 g/mol
• Exact Mass: 846.45
• IUPAC Name: 2-[3-(azetidin-1-yl)cyclobutyl]acetic acid;2-[3-(azetidin-1-yl)cyclobutyl]-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride
• SMILES: Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC1CC(N3CCC3)C1)C2.Cc1nn(Cc2ccc(F)cc2)c2c1CCNC2.Cl.O=C(O)CC1CC(N2CCC2)C1
• InChI: InChI=1S/C23H29FN4O.C14H16FN3.C9H15NO2.ClH/c1-16-21-7-10-27(23(29)13-18-11-20(12-18)26-8-2-9-26)15-22(21)28(25-16)14-17-3-5-19(24)6-4-17;1-10-13-6-7-16-8-14(13)18(17-10)9-11-2-4-12(15)5-3-11;11-9(12)6-7-4-8(5-7)10-2-1-3-10;/h3-6,18,20H,2,7-15H2,1H3;2-5,16H,6-9H2,1H3;7-8H,1-6H2,(H,11,12);1H
• InChIKey: VKFSDZRNLWJWQM-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 111.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.50
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azetidin-1-yl)cyclobutyl]acetic acid;2-[3-(azetidin-1-yl)cyclobutyl]-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride?

The IUPAC name of 2-[3-(azetidin-1-yl)cyclobutyl]acetic acid;2-[3-(azetidin-1-yl)cyclobutyl]-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride (CID 160871929) is 2-[3-(azetidin-1-yl)cyclobutyl]acetic acid;2-[3-(azetidin-1-yl)cyclobutyl]-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride.

What is the SMILES notation for 2-[3-(azetidin-1-yl)cyclobutyl]acetic acid;2-[3-(azetidin-1-yl)cyclobutyl]-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride?

The canonical SMILES for 2-[3-(azetidin-1-yl)cyclobutyl]acetic acid;2-[3-(azetidin-1-yl)cyclobutyl]-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride is Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC1CC(N3CCC3)C1)C2.Cc1nn(Cc2ccc(F)cc2)c2c1CCNC2.Cl.O=C(O)CC1CC(N2CCC2)C1.

What is the InChIKey of 2-[3-(azetidin-1-yl)cyclobutyl]acetic acid;2-[3-(azetidin-1-yl)cyclobutyl]-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride?

The InChIKey is VKFSDZRNLWJWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O.C14H16FN3.C9H15NO2.ClH/c1-16-21-7-10-27(23(29)13-18-11-20(12-18)26-8-2-9-26)15-22(21)28(25-16)14-17-3-5-19(24)6-4-17;1-10-13-6-7-16-8-14(13)18(17-10)9-11-2-4-12(15)5-3-11;11-9(12)6-7-4-8(5-7)10-2-1-3-10;/h3-6,18,20H,2,7-15H2,1H3;2-5,16H,6-9H2,1H3;7-8H,1-6H2,(H,11,12);1H.

What are the key properties of 2-[3-(azetidin-1-yl)cyclobutyl]acetic acid;2-[3-(azetidin-1-yl)cyclobutyl]-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride?

2-[3-(azetidin-1-yl)cyclobutyl]acetic acid;2-[3-(azetidin-1-yl)cyclobutyl]-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride has a molecular weight of 847.50 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(azetidin-1-yl)cyclobutyl]acetic acid;2-[3-(azetidin-1-yl)cyclobutyl]-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride is sourced from PubChem (CID 160871929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).