1-[3-[hydroxy-[4-[4-[5-(2-methoxyacetyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone

C45H52F6N8O6 — CID 137456809

About 1-[3-[hydroxy-[4-[4-[5-(2-methoxyacetyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone

1-[3-[hydroxy-[4-[4-[5-(2-methoxyacetyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone (PubChem CID 137456809) has the molecular formula C45H52F6N8O6 and a molecular weight of 914.95 g/mol. Its IUPAC name is 1-[3-[hydroxy-[4-[4-[5-(2-methoxyacetyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[3-[hydroxy-[4-[4-[5-(2-methoxyacetyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone
• PubChem CID: 137456809
• Molecular Formula: C45H52F6N8O6
• Molecular Weight: 914.95 g/mol
• Exact Mass: 914.39
• IUPAC Name: 1-[3-[hydroxy-[4-[4-[5-(2-methoxyacetyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1CCCc2[nH]nc(C(O)N3CCC(c4ccc(-n5nc(C(=O)N6CCC(c7ccccc7C(F)(F)F)CC6)c6c5CCN(C(=O)COC)C6)cc4C(F)(F)F)CC3)c2C1
• InChI: InChI=1S/C45H52F6N8O6/c1-64-25-38(60)57-16-5-8-36-32(23-57)40(53-52-36)42(62)55-17-13-28(14-18-55)31-10-9-29(22-35(31)45(49,50)51)59-37-15-21-58(39(61)26-65-2)24-33(37)41(54-59)43(63)56-19-11-27(12-20-56)30-6-3-4-7-34(30)44(46,47)48/h3-4,6-7,9-10,22,27-28,42,62H,5,8,11-21,23-26H2,1-2H3,(H,52,53)
• InChIKey: QZNZPWPPGCSPCD-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 149.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.95
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-[hydroxy-[4-[4-[5-(2-methoxyacetyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone?

The IUPAC name of 1-[3-[hydroxy-[4-[4-[5-(2-methoxyacetyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone (CID 137456809) is 1-[3-[hydroxy-[4-[4-[5-(2-methoxyacetyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone.

What is the SMILES notation for 1-[3-[hydroxy-[4-[4-[5-(2-methoxyacetyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone?

The canonical SMILES for 1-[3-[hydroxy-[4-[4-[5-(2-methoxyacetyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone is COCC(=O)N1CCCc2[nH]nc(C(O)N3CCC(c4ccc(-n5nc(C(=O)N6CCC(c7ccccc7C(F)(F)F)CC6)c6c5CCN(C(=O)COC)C6)cc4C(F)(F)F)CC3)c2C1.

What is the InChIKey of 1-[3-[hydroxy-[4-[4-[5-(2-methoxyacetyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone?

The InChIKey is QZNZPWPPGCSPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52F6N8O6/c1-64-25-38(60)57-16-5-8-36-32(23-57)40(53-52-36)42(62)55-17-13-28(14-18-55)31-10-9-29(22-35(31)45(49,50)51)59-37-15-21-58(39(61)26-65-2)24-33(37)41(54-59)43(63)56-19-11-27(12-20-56)30-6-3-4-7-34(30)44(46,47)48/h3-4,6-7,9-10,22,27-28,42,62H,5,8,11-21,23-26H2,1-2H3,(H,52,53).

What are the key properties of 1-[3-[hydroxy-[4-[4-[5-(2-methoxyacetyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone?

1-[3-[hydroxy-[4-[4-[5-(2-methoxyacetyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone has a molecular weight of 914.95 g/mol, XLogP of 5.98, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[hydroxy-[4-[4-[5-(2-methoxyacetyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone is sourced from PubChem (CID 137456809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).