4-[2-cyclopropyl-4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]-3-fluorophenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide

C48H53F3N8O5 — CID 176931713

About 4-[2-cyclopropyl-4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]-3-fluorophenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide

4-[2-cyclopropyl-4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]-3-fluorophenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide (PubChem CID 176931713) has the molecular formula C48H53F3N8O5 and a molecular weight of 879.00 g/mol. Its IUPAC name is 4-[2-cyclopropyl-4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]-3-fluorophenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-cyclopropyl-4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]-3-fluorophenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide
• PubChem CID: 176931713
• Molecular Formula: C48H53F3N8O5
• Molecular Weight: 879.00 g/mol
• Exact Mass: 878.41
• IUPAC Name: 4-[2-cyclopropyl-4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]-3-fluorophenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide
• SMILES: COc1cc(C2CCN(c3ccc(-c4cc([C@H]5CCCN(C(=O)CCn6cccn6)C5)c(F)c5[nH]c(C(=O)N(C)C)cc45)c(C4CC4)c3F)CC2)c(F)cc1NC1CCC(=O)NC1=O
• InChI: InChI=1S/C48H53F3N8O5/c1-56(2)48(63)38-23-34-33(22-32(44(50)46(34)54-38)29-6-4-17-58(26-29)42(61)15-21-59-18-5-16-52-59)30-9-11-39(45(51)43(30)28-7-8-28)57-19-13-27(14-20-57)31-24-40(64-3)37(25-35(31)49)53-36-10-12-41(60)55-47(36)62/h5,9,11,16,18,22-25,27-29,36,53-54H,4,6-8,10,12-15,17,19-21,26H2,1-3H3,(H,55,60,62)/t29-,36?/m0/s1
• InChIKey: ANIUMBRIRTYWTM-FIMWSPJOSA-N
• XLogP: 7.43
• TPSA: 144.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.00
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-cyclopropyl-4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]-3-fluorophenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide (CID 176931713) is 4-[2-cyclopropyl-4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]-3-fluorophenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide.

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

The canonical SMILES for 4-[2-cyclopropyl-4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]-3-fluorophenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide is COc1cc(C2CCN(c3ccc(-c4cc([C@H]5CCCN(C(=O)CCn6cccn6)C5)c(F)c5[nH]c(C(=O)N(C)C)cc45)c(C4CC4)c3F)CC2)c(F)cc1NC1CCC(=O)NC1=O.

What is the InChIKey of 4-[2-cyclopropyl-4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]-3-fluorophenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide?

The InChIKey is ANIUMBRIRTYWTM-FIMWSPJOSA-N. The full InChI is InChI=1S/C48H53F3N8O5/c1-56(2)48(63)38-23-34-33(22-32(44(50)46(34)54-38)29-6-4-17-58(26-29)42(61)15-21-59-18-5-16-52-59)30-9-11-39(45(51)43(30)28-7-8-28)57-19-13-27(14-20-57)31-24-40(64-3)37(25-35(31)49)53-36-10-12-41(60)55-47(36)62/h5,9,11,16,18,22-25,27-29,36,53-54H,4,6-8,10,12-15,17,19-21,26H2,1-3H3,(H,55,60,62)/t29-,36?/m0/s1.

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

4-[2-cyclopropyl-4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]-3-fluorophenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide has a molecular weight of 879.00 g/mol, XLogP of 7.43, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyclopropyl-4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]-3-fluorophenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 176931713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).