3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[1-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]acetyl]piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C37H52F2N10O4 — CID 177123359

About 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[1-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]acetyl]piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[1-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]acetyl]piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 177123359) has the molecular formula C37H52F2N10O4 and a molecular weight of 738.88 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[1-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]acetyl]piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[1-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]acetyl]piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• PubChem CID: 177123359
• Molecular Formula: C37H52F2N10O4
• Molecular Weight: 738.88 g/mol
• Exact Mass: 738.41
• IUPAC Name: 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[1-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]acetyl]piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• SMILES: CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)COCCOCCN3CCNCC3)CC2)C1
• InChI: InChI=1S/C37H52F2N10O4/c1-40-37(51)47-13-7-32-31(24-47)36(48-10-3-4-26-20-29(27-22-42-44(2)23-27)30(35(38)39)21-33(26)48)43-49(32)28-5-11-46(12-6-28)34(50)25-53-19-18-52-17-16-45-14-8-41-9-15-45/h20-23,28,35,41H,3-19,24-25H2,1-2H3,(H,40,51)
• InChIKey: UBTLZVPEXZSGQO-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 125.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.88
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[1-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]acetyl]piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The IUPAC name of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[1-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]acetyl]piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 177123359) is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[1-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]acetyl]piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

What is the SMILES notation for 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[1-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]acetyl]piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The canonical SMILES for 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[1-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]acetyl]piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)COCCOCCN3CCNCC3)CC2)C1.

What is the InChIKey of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[1-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]acetyl]piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The InChIKey is UBTLZVPEXZSGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52F2N10O4/c1-40-37(51)47-13-7-32-31(24-47)36(48-10-3-4-26-20-29(27-22-42-44(2)23-27)30(35(38)39)21-33(26)48)43-49(32)28-5-11-46(12-6-28)34(50)25-53-19-18-52-17-16-45-14-8-41-9-15-45/h20-23,28,35,41H,3-19,24-25H2,1-2H3,(H,40,51).

What are the key properties of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[1-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]acetyl]piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[1-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]acetyl]piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 738.88 g/mol, XLogP of 3.10, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[1-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]acetyl]piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 177123359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).