2-[2-[4-[4-[7-(difluoromethyl)-1-[5-formyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methyl-1,3-dihydroisoindole-5-carboxamide

C48H55F2N9O7 — CID 164919439

About 2-[2-[4-[4-[7-(difluoromethyl)-1-[5-formyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methyl-1,3-dihydroisoindole-5-carboxamide

2-[2-[4-[4-[7-(difluoromethyl)-1-[5-formyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methyl-1,3-dihydroisoindole-5-carboxamide (PubChem CID 164919439) has the molecular formula C48H55F2N9O7 and a molecular weight of 908.02 g/mol. Its IUPAC name is 2-[2-[4-[4-[7-(difluoromethyl)-1-[5-formyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methyl-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[4-[4-[7-(difluoromethyl)-1-[5-formyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methyl-1,3-dihydroisoindole-5-carboxamide
• PubChem CID: 164919439
• Molecular Formula: C48H55F2N9O7
• Molecular Weight: 908.02 g/mol
• Exact Mass: 907.42
• IUPAC Name: 2-[2-[4-[4-[7-(difluoromethyl)-1-[5-formyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methyl-1,3-dihydroisoindole-5-carboxamide
• SMILES: CN(C(=O)c1cc2c(cc1C=O)CN(CC(=O)N1CCC(n3cc(-c4cc5c(cc4C(F)F)N(c4nn(C6CCOCC6)c6c4CN(C=O)CC6)CCC5)cn3)CC1)C2)C(C=O)CCC=O
• InChI: InChI=1S/C48H55F2N9O7/c1-53(38(29-62)5-3-15-60)48(65)40-20-33-24-55(23-32(33)18-34(40)28-61)27-45(64)56-13-6-36(7-14-56)58-25-35(22-51-58)39-19-31-4-2-11-57(44(31)21-41(39)46(49)50)47-42-26-54(30-63)12-8-43(42)59(52-47)37-9-16-66-17-10-37/h15,18-22,25,28-30,36-38,46H,2-14,16-17,23-24,26-27H2,1H3
• InChIKey: UJMOPUGUNPMIFZ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 163.49 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.02
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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 2-[2-[4-[4-[7-(difluoromethyl)-1-[5-formyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methyl-1,3-dihydroisoindole-5-carboxamide?

The IUPAC name of 2-[2-[4-[4-[7-(difluoromethyl)-1-[5-formyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methyl-1,3-dihydroisoindole-5-carboxamide (CID 164919439) is 2-[2-[4-[4-[7-(difluoromethyl)-1-[5-formyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methyl-1,3-dihydroisoindole-5-carboxamide.

What is the SMILES notation for 2-[2-[4-[4-[7-(difluoromethyl)-1-[5-formyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methyl-1,3-dihydroisoindole-5-carboxamide?

The canonical SMILES for 2-[2-[4-[4-[7-(difluoromethyl)-1-[5-formyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methyl-1,3-dihydroisoindole-5-carboxamide is CN(C(=O)c1cc2c(cc1C=O)CN(CC(=O)N1CCC(n3cc(-c4cc5c(cc4C(F)F)N(c4nn(C6CCOCC6)c6c4CN(C=O)CC6)CCC5)cn3)CC1)C2)C(C=O)CCC=O.

What is the InChIKey of 2-[2-[4-[4-[7-(difluoromethyl)-1-[5-formyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methyl-1,3-dihydroisoindole-5-carboxamide?

The InChIKey is UJMOPUGUNPMIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55F2N9O7/c1-53(38(29-62)5-3-15-60)48(65)40-20-33-24-55(23-32(33)18-34(40)28-61)27-45(64)56-13-6-36(7-14-56)58-25-35(22-51-58)39-19-31-4-2-11-57(44(31)21-41(39)46(49)50)47-42-26-54(30-63)12-8-43(42)59(52-47)37-9-16-66-17-10-37/h15,18-22,25,28-30,36-38,46H,2-14,16-17,23-24,26-27H2,1H3.

What are the key properties of 2-[2-[4-[4-[7-(difluoromethyl)-1-[5-formyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methyl-1,3-dihydroisoindole-5-carboxamide?

2-[2-[4-[4-[7-(difluoromethyl)-1-[5-formyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methyl-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 908.02 g/mol, XLogP of 5.24, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[4-[7-(difluoromethyl)-1-[5-formyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methyl-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 164919439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).