[5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[4-[5-(2-methoxyethyl)-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]methanone

C45H54F6N8O4 — CID 137456591

About [5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[4-[5-(2-methoxyethyl)-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]methanone

[5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[4-[5-(2-methoxyethyl)-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]methanone (PubChem CID 137456591) has the molecular formula C45H54F6N8O4 and a molecular weight of 884.97 g/mol. Its IUPAC name is [5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[4-[5-(2-methoxyethyl)-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]methanone.

Molecular Properties

• Compound Name: [5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[4-[5-(2-methoxyethyl)-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]methanone
• PubChem CID: 137456591
• Molecular Formula: C45H54F6N8O4
• Molecular Weight: 884.97 g/mol
• Exact Mass: 884.42
• IUPAC Name: [5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[4-[5-(2-methoxyethyl)-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]methanone
• SMILES: COCCN1CCCc2[nH]nc(C(=O)N3CCC(c4ccc(-n5nc(C(=O)N6CCC(c7ccccc7C(F)(F)F)CC6)c6c5CCN(CCOC)C6)cc4C(F)(F)F)CC3)c2C1
• InChI: InChI=1S/C45H54F6N8O4/c1-62-24-22-55-16-5-8-38-34(27-55)40(53-52-38)42(60)57-18-13-30(14-19-57)33-10-9-31(26-37(33)45(49,50)51)59-39-15-17-56(23-25-63-2)28-35(39)41(54-59)43(61)58-20-11-29(12-21-58)32-6-3-4-7-36(32)44(46,47)48/h3-4,6-7,9-10,26,29-30H,5,8,11-25,27-28H2,1-2H3,(H,52,53)
• InChIKey: RVJAASSJMNTSPH-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 112.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.97
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[4-[5-(2-methoxyethyl)-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]methanone?

The IUPAC name of [5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[4-[5-(2-methoxyethyl)-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]methanone (CID 137456591) is [5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[4-[5-(2-methoxyethyl)-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]methanone.

What is the SMILES notation for [5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[4-[5-(2-methoxyethyl)-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]methanone?

The canonical SMILES for [5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[4-[5-(2-methoxyethyl)-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]methanone is COCCN1CCCc2[nH]nc(C(=O)N3CCC(c4ccc(-n5nc(C(=O)N6CCC(c7ccccc7C(F)(F)F)CC6)c6c5CCN(CCOC)C6)cc4C(F)(F)F)CC3)c2C1.

What is the InChIKey of [5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[4-[5-(2-methoxyethyl)-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]methanone?

The InChIKey is RVJAASSJMNTSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54F6N8O4/c1-62-24-22-55-16-5-8-38-34(27-55)40(53-52-38)42(60)57-18-13-30(14-19-57)33-10-9-31(26-37(33)45(49,50)51)59-39-15-17-56(23-25-63-2)28-35(39)41(54-59)43(61)58-20-11-29(12-21-58)32-6-3-4-7-36(32)44(46,47)48/h3-4,6-7,9-10,26,29-30H,5,8,11-25,27-28H2,1-2H3,(H,52,53).

What are the key properties of [5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[4-[5-(2-methoxyethyl)-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]methanone?

[5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[4-[5-(2-methoxyethyl)-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]methanone has a molecular weight of 884.97 g/mol, XLogP of 7.07, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[4-[5-(2-methoxyethyl)-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]methanone is sourced from PubChem (CID 137456591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).