4-[4-[[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-formyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]benzoic acid

C42H52F2N8O3 — CID 176983857

About 4-[4-[[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-formyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]benzoic acid

4-[4-[[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-formyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]benzoic acid (PubChem CID 176983857) has the molecular formula C42H52F2N8O3 and a molecular weight of 754.93 g/mol. Its IUPAC name is 4-[4-[[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-formyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-formyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]benzoic acid
• PubChem CID: 176983857
• Molecular Formula: C42H52F2N8O3
• Molecular Weight: 754.93 g/mol
• Exact Mass: 754.41
• IUPAC Name: 4-[4-[[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-formyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]benzoic acid
• SMILES: CC(C)N(C1CCC(n2nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c3c2CCN(C=O)C3)CC1)C1CCN(c2ccc(C(=O)O)cc2)CC1
• InChI: InChI=1S/C42H52F2N8O3/c1-27(2)51(33-14-19-49(20-15-33)31-8-6-28(7-9-31)42(54)55)32-10-12-34(13-11-32)52-38-16-18-48(26-53)25-37(38)41(46-52)50-17-4-5-29-21-35(30-23-45-47(3)24-30)36(40(43)44)22-39(29)50/h6-9,21-24,26-27,32-34,40H,4-5,10-20,25H2,1-3H3,(H,54,55)
• InChIKey: YCHIISQSEFVOKV-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 102.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.93
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 4-[4-[[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-formyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]benzoic acid?

The IUPAC name of 4-[4-[[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-formyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]benzoic acid (CID 176983857) is 4-[4-[[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-formyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]benzoic acid.

What is the SMILES notation for 4-[4-[[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-formyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]benzoic acid?

The canonical SMILES for 4-[4-[[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-formyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]benzoic acid is CC(C)N(C1CCC(n2nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c3c2CCN(C=O)C3)CC1)C1CCN(c2ccc(C(=O)O)cc2)CC1.

What is the InChIKey of 4-[4-[[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-formyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]benzoic acid?

The InChIKey is YCHIISQSEFVOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52F2N8O3/c1-27(2)51(33-14-19-49(20-15-33)31-8-6-28(7-9-31)42(54)55)32-10-12-34(13-11-32)52-38-16-18-48(26-53)25-37(38)41(46-52)50-17-4-5-29-21-35(30-23-45-47(3)24-30)36(40(43)44)22-39(29)50/h6-9,21-24,26-27,32-34,40H,4-5,10-20,25H2,1-3H3,(H,54,55).

What are the key properties of 4-[4-[[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-formyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]benzoic acid?

4-[4-[[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-formyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]benzoic acid has a molecular weight of 754.93 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-formyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 176983857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).