N-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]formamide

C32H28F8N4O — CID 138698539

About N-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]formamide

N-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]formamide (PubChem CID 138698539) has the molecular formula C32H28F8N4O and a molecular weight of 636.59 g/mol. Its IUPAC name is N-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]formamide.

Molecular Properties

• Compound Name: N-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]formamide
• PubChem CID: 138698539
• Molecular Formula: C32H28F8N4O
• Molecular Weight: 636.59 g/mol
• Exact Mass: 636.21
• IUPAC Name: N-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]formamide
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC=O)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)CC2
• InChI: InChI=1S/C32H28F8N4O/c1-3-18-6-5-7-19(4-2)29(18)44-30(22-13-26(34)28(41-17-45)14-25(22)33)23-16-43(11-10-27(23)42-44)15-20-8-9-21(31(35,36)37)12-24(20)32(38,39)40/h5-9,12-14,17H,3-4,10-11,15-16H2,1-2H3,(H,41,45)
• InChIKey: ZHLYYJDTAOSKLP-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.59
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]formamide?

The IUPAC name of N-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]formamide (CID 138698539) is N-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]formamide.

What is the SMILES notation for N-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]formamide?

The canonical SMILES for N-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]formamide is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC=O)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)CC2.

What is the InChIKey of N-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]formamide?

The InChIKey is ZHLYYJDTAOSKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F8N4O/c1-3-18-6-5-7-19(4-2)29(18)44-30(22-13-26(34)28(41-17-45)14-25(22)33)23-16-43(11-10-27(23)42-44)15-20-8-9-21(31(35,36)37)12-24(20)32(38,39)40/h5-9,12-14,17H,3-4,10-11,15-16H2,1-2H3,(H,41,45).

What are the key properties of N-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]formamide?

N-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]formamide has a molecular weight of 636.59 g/mol, XLogP of 8.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]formamide is sourced from PubChem (CID 138698539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).