3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-phenylmethoxycyclohexyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde

C34H38F2N6O2 — CID 139398533

About 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-phenylmethoxycyclohexyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde

3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-phenylmethoxycyclohexyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde (PubChem CID 139398533) has the molecular formula C34H38F2N6O2 and a molecular weight of 600.71 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-phenylmethoxycyclohexyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde.

Molecular Properties

• Compound Name: 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-phenylmethoxycyclohexyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde
• PubChem CID: 139398533
• Molecular Formula: C34H38F2N6O2
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.30
• IUPAC Name: 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-phenylmethoxycyclohexyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde
• SMILES: Cn1cc(-c2cc3c(cc2C(F)F)N(c2c4c(nn2C2CCC(OCc5ccccc5)CC2)CCN(C=O)C4)CCC3)cn1
• InChI: InChI=1S/C34H38F2N6O2/c1-39-19-25(18-37-39)28-16-24-8-5-14-41(32(24)17-29(28)33(35)36)34-30-20-40(22-43)15-13-31(30)38-42(34)26-9-11-27(12-10-26)44-21-23-6-3-2-4-7-23/h2-4,6-7,16-19,22,26-27,33H,5,8-15,20-21H2,1H3
• InChIKey: GFEXHAPMQUOQST-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 68.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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]-2-(4-phenylmethoxycyclohexyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde?

The IUPAC name of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-phenylmethoxycyclohexyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde (CID 139398533) is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-phenylmethoxycyclohexyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde.

What is the SMILES notation for 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-phenylmethoxycyclohexyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde?

The canonical SMILES for 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-phenylmethoxycyclohexyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde is Cn1cc(-c2cc3c(cc2C(F)F)N(c2c4c(nn2C2CCC(OCc5ccccc5)CC2)CCN(C=O)C4)CCC3)cn1.

What is the InChIKey of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-phenylmethoxycyclohexyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde?

The InChIKey is GFEXHAPMQUOQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N6O2/c1-39-19-25(18-37-39)28-16-24-8-5-14-41(32(24)17-29(28)33(35)36)34-30-20-40(22-43)15-13-31(30)38-42(34)26-9-11-27(12-10-26)44-21-23-6-3-2-4-7-23/h2-4,6-7,16-19,22,26-27,33H,5,8-15,20-21H2,1H3.

What are the key properties of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-phenylmethoxycyclohexyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde?

3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-phenylmethoxycyclohexyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde has a molecular weight of 600.71 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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]-2-(4-phenylmethoxycyclohexyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde is sourced from PubChem (CID 139398533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).