2-methyl-3-[1-(5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one

C47H56F6N8O5S — CID 137455810

About 2-methyl-3-[1-(5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one

2-methyl-3-[1-(5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one (PubChem CID 137455810) has the molecular formula C47H56F6N8O5S and a molecular weight of 959.07 g/mol. Its IUPAC name is 2-methyl-3-[1-(5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-methyl-3-[1-(5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one
• PubChem CID: 137455810
• Molecular Formula: C47H56F6N8O5S
• Molecular Weight: 959.07 g/mol
• Exact Mass: 958.40
• IUPAC Name: 2-methyl-3-[1-(5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one
• SMILES: CC(CC1CC(c2ccccc2C(F)(F)F)CCN1C(=O)c1n[nH]c2c1CN(S(=O)(=O)C(C)C)CCC2)C(=O)N1CCCc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
• InChI: InChI=1S/C47H56F6N8O5S/c1-28(2)67(65,66)60-20-9-15-40-36(27-60)42(57-55-40)45(64)61-23-18-31(34-11-5-7-13-38(34)47(51,52)53)25-32(61)24-29(3)43(62)59-19-8-14-39-35(26-59)41(56-54-39)44(63)58-21-16-30(17-22-58)33-10-4-6-12-37(33)46(48,49)50/h4-7,10-13,28-32H,8-9,14-27H2,1-3H3,(H,54,56)(H,55,57)
• InChIKey: MWUJUGAAXLLRTQ-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 155.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.07
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-methyl-3-[1-(5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one (CID 137455810) is 2-methyl-3-[1-(5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-1-[3-[4-[2-(trifluoromethyl)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 2-methyl-3-[1-(5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one?

The canonical SMILES for 2-methyl-3-[1-(5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one is CC(CC1CC(c2ccccc2C(F)(F)F)CCN1C(=O)c1n[nH]c2c1CN(S(=O)(=O)C(C)C)CCC2)C(=O)N1CCCc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.

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

The InChIKey is MWUJUGAAXLLRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56F6N8O5S/c1-28(2)67(65,66)60-20-9-15-40-36(27-60)42(57-55-40)45(64)61-23-18-31(34-11-5-7-13-38(34)47(51,52)53)25-32(61)24-29(3)43(62)59-19-8-14-39-35(26-59)41(56-54-39)44(63)58-21-16-30(17-22-58)33-10-4-6-12-37(33)46(48,49)50/h4-7,10-13,28-32H,8-9,14-27H2,1-3H3,(H,54,56)(H,55,57).

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

2-methyl-3-[1-(5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-1-[3-[4-[2-(trifluoromethyl)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 959.07 g/mol, XLogP of 8.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[1-(5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-1-[3-[4-[2-(trifluoromethyl)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 137455810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).