4-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]ethynyl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

C42H39F2N7O5 — CID 176932040

About 4-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]ethynyl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

4-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]ethynyl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (PubChem CID 176932040) has the molecular formula C42H39F2N7O5 and a molecular weight of 759.81 g/mol. Its IUPAC name is 4-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]ethynyl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]ethynyl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
• PubChem CID: 176932040
• Molecular Formula: C42H39F2N7O5
• Molecular Weight: 759.81 g/mol
• Exact Mass: 759.30
• IUPAC Name: 4-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]ethynyl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
• SMILES: COc1cc(C#Cc2ccc(-c3cc(C4=CCCN(C(=O)CCn5cccn5)C4)c(F)c4[nH]c(C(=O)N(C)C)cc34)cc2)c(F)cc1NC1CCC(=O)NC1=O
• InChI: InChI=1S/C42H39F2N7O5/c1-49(2)42(55)35-22-31-29(21-30(39(44)40(31)47-35)28-6-4-17-50(24-28)38(53)15-19-51-18-5-16-45-51)26-10-7-25(8-11-26)9-12-27-20-36(56-3)34(23-32(27)43)46-33-13-14-37(52)48-41(33)54/h5-8,10-11,16,18,20-23,33,46-47H,4,13-15,17,19,24H2,1-3H3,(H,48,52,54)
• InChIKey: DYSRGDILOUNQLI-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 141.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.81
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]ethynyl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?

The IUPAC name of 4-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]ethynyl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (CID 176932040) is 4-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]ethynyl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for 4-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]ethynyl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?

The canonical SMILES for 4-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]ethynyl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide is COc1cc(C#Cc2ccc(-c3cc(C4=CCCN(C(=O)CCn5cccn5)C4)c(F)c4[nH]c(C(=O)N(C)C)cc34)cc2)c(F)cc1NC1CCC(=O)NC1=O.

What is the InChIKey of 4-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]ethynyl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?

The InChIKey is DYSRGDILOUNQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39F2N7O5/c1-49(2)42(55)35-22-31-29(21-30(39(44)40(31)47-35)28-6-4-17-50(24-28)38(53)15-19-51-18-5-16-45-51)26-10-7-25(8-11-26)9-12-27-20-36(56-3)34(23-32(27)43)46-33-13-14-37(52)48-41(33)54/h5-8,10-11,16,18,20-23,33,46-47H,4,13-15,17,19,24H2,1-3H3,(H,48,52,54).

What are the key properties of 4-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]ethynyl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?

4-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]ethynyl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide has a molecular weight of 759.81 g/mol, XLogP of 5.34, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]ethynyl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 176932040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).