3,3,3-trifluoro-1-[3-[4-[2-(trifluoromethyl)-4-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one

C45H44F12N8O4 — CID 137456791

About 3,3,3-trifluoro-1-[3-[4-[2-(trifluoromethyl)-4-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one

3,3,3-trifluoro-1-[3-[4-[2-(trifluoromethyl)-4-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one (PubChem CID 137456791) has the molecular formula C45H44F12N8O4 and a molecular weight of 988.87 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[3-[4-[2-(trifluoromethyl)-4-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-1-[3-[4-[2-(trifluoromethyl)-4-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one
• PubChem CID: 137456791
• Molecular Formula: C45H44F12N8O4
• Molecular Weight: 988.87 g/mol
• Exact Mass: 988.33
• IUPAC Name: 3,3,3-trifluoro-1-[3-[4-[2-(trifluoromethyl)-4-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one
• SMILES: O=C(CC(F)(F)F)N1CCCc2[nH]nc(C(=O)N3CCC(c4ccc(-n5nc(C(=O)N6CCC(c7ccccc7C(F)(F)F)CC6)c6c5CCN(C(=O)CC(F)(F)F)C6)cc4C(F)(F)F)CC3)c2C1
• InChI: InChI=1S/C45H44F12N8O4/c46-42(47,48)21-36(66)63-14-3-6-34-30(23-63)38(59-58-34)40(68)61-15-11-26(12-16-61)29-8-7-27(20-33(29)45(55,56)57)65-35-13-19-64(37(67)22-43(49,50)51)24-31(35)39(60-65)41(69)62-17-9-25(10-18-62)28-4-1-2-5-32(28)44(52,53)54/h1-2,4-5,7-8,20,25-26H,3,6,9-19,21-24H2,(H,58,59)
• InChIKey: AFDKPYYXOWABRC-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 127.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.87
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[3-[4-[2-(trifluoromethyl)-4-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one?

The IUPAC name of 3,3,3-trifluoro-1-[3-[4-[2-(trifluoromethyl)-4-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one (CID 137456791) is 3,3,3-trifluoro-1-[3-[4-[2-(trifluoromethyl)-4-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one.

What is the SMILES notation for 3,3,3-trifluoro-1-[3-[4-[2-(trifluoromethyl)-4-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one?

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

What is the InChIKey of 3,3,3-trifluoro-1-[3-[4-[2-(trifluoromethyl)-4-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one?

The InChIKey is AFDKPYYXOWABRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44F12N8O4/c46-42(47,48)21-36(66)63-14-3-6-34-30(23-63)38(59-58-34)40(68)61-15-11-26(12-16-61)29-8-7-27(20-33(29)45(55,56)57)65-35-13-19-64(37(67)22-43(49,50)51)24-31(35)39(60-65)41(69)62-17-9-25(10-18-62)28-4-1-2-5-32(28)44(52,53)54/h1-2,4-5,7-8,20,25-26H,3,6,9-19,21-24H2,(H,58,59).

What are the key properties of 3,3,3-trifluoro-1-[3-[4-[2-(trifluoromethyl)-4-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one?

3,3,3-trifluoro-1-[3-[4-[2-(trifluoromethyl)-4-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one has a molecular weight of 988.87 g/mol, XLogP of 8.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-1-[3-[4-[2-(trifluoromethyl)-4-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one is sourced from PubChem (CID 137456791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).