4-[2-chloro-4-[4-[2-[1'-(2,6-dioxopiperidin-3-yl)-2'-oxospiro[cyclopropane-1,3'-indole]-4'-yl]ethyl]piperazin-1-yl]-5-fluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

C49H50ClF2N9O5 — CID 176932457

About 4-[2-chloro-4-[4-[2-[1'-(2,6-dioxopiperidin-3-yl)-2'-oxospiro[cyclopropane-1,3'-indole]-4'-yl]ethyl]piperazin-1-yl]-5-fluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

4-[2-chloro-4-[4-[2-[1'-(2,6-dioxopiperidin-3-yl)-2'-oxospiro[cyclopropane-1,3'-indole]-4'-yl]ethyl]piperazin-1-yl]-5-fluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (PubChem CID 176932457) has the molecular formula C49H50ClF2N9O5 and a molecular weight of 918.45 g/mol. Its IUPAC name is 4-[2-chloro-4-[4-[2-[1'-(2,6-dioxopiperidin-3-yl)-2'-oxospiro[cyclopropane-1,3'-indole]-4'-yl]ethyl]piperazin-1-yl]-5-fluorophenyl]-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-[2-chloro-4-[4-[2-[1'-(2,6-dioxopiperidin-3-yl)-2'-oxospiro[cyclopropane-1,3'-indole]-4'-yl]ethyl]piperazin-1-yl]-5-fluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
• PubChem CID: 176932457
• Molecular Formula: C49H50ClF2N9O5
• Molecular Weight: 918.45 g/mol
• Exact Mass: 917.36
• IUPAC Name: 4-[2-chloro-4-[4-[2-[1'-(2,6-dioxopiperidin-3-yl)-2'-oxospiro[cyclopropane-1,3'-indole]-4'-yl]ethyl]piperazin-1-yl]-5-fluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
• SMILES: CN(C)C(=O)c1cc2c(-c3cc(F)c(N4CCN(CCc5cccc6c5C5(CC5)C(=O)N6C5CCC(=O)NC5=O)CC4)cc3Cl)cc(C3=CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1
• InChI: InChI=1S/C49H50ClF2N9O5/c1-56(2)47(65)37-26-34-32(24-31(44(52)45(34)54-37)30-7-4-16-59(28-30)42(63)12-19-60-17-5-15-53-60)33-25-36(51)40(27-35(33)50)58-22-20-57(21-23-58)18-11-29-6-3-8-38-43(29)49(13-14-49)48(66)61(38)39-9-10-41(62)55-46(39)64/h3,5-8,15,17,24-27,39,54H,4,9-14,16,18-23,28H2,1-2H3,(H,55,62,64)
• InChIKey: CURMCCVKHVWJEH-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 147.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.45
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
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-chloro-4-[4-[2-[1'-(2,6-dioxopiperidin-3-yl)-2'-oxospiro[cyclopropane-1,3'-indole]-4'-yl]ethyl]piperazin-1-yl]-5-fluorophenyl]-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-[2-chloro-4-[4-[2-[1'-(2,6-dioxopiperidin-3-yl)-2'-oxospiro[cyclopropane-1,3'-indole]-4'-yl]ethyl]piperazin-1-yl]-5-fluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (CID 176932457) is 4-[2-chloro-4-[4-[2-[1'-(2,6-dioxopiperidin-3-yl)-2'-oxospiro[cyclopropane-1,3'-indole]-4'-yl]ethyl]piperazin-1-yl]-5-fluorophenyl]-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-[2-chloro-4-[4-[2-[1'-(2,6-dioxopiperidin-3-yl)-2'-oxospiro[cyclopropane-1,3'-indole]-4'-yl]ethyl]piperazin-1-yl]-5-fluorophenyl]-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-[2-chloro-4-[4-[2-[1'-(2,6-dioxopiperidin-3-yl)-2'-oxospiro[cyclopropane-1,3'-indole]-4'-yl]ethyl]piperazin-1-yl]-5-fluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide is CN(C)C(=O)c1cc2c(-c3cc(F)c(N4CCN(CCc5cccc6c5C5(CC5)C(=O)N6C5CCC(=O)NC5=O)CC4)cc3Cl)cc(C3=CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1.

What is the InChIKey of 4-[2-chloro-4-[4-[2-[1'-(2,6-dioxopiperidin-3-yl)-2'-oxospiro[cyclopropane-1,3'-indole]-4'-yl]ethyl]piperazin-1-yl]-5-fluorophenyl]-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 CURMCCVKHVWJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50ClF2N9O5/c1-56(2)47(65)37-26-34-32(24-31(44(52)45(34)54-37)30-7-4-16-59(28-30)42(63)12-19-60-17-5-15-53-60)33-25-36(51)40(27-35(33)50)58-22-20-57(21-23-58)18-11-29-6-3-8-38-43(29)49(13-14-49)48(66)61(38)39-9-10-41(62)55-46(39)64/h3,5-8,15,17,24-27,39,54H,4,9-14,16,18-23,28H2,1-2H3,(H,55,62,64).

What are the key properties of 4-[2-chloro-4-[4-[2-[1'-(2,6-dioxopiperidin-3-yl)-2'-oxospiro[cyclopropane-1,3'-indole]-4'-yl]ethyl]piperazin-1-yl]-5-fluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?

4-[2-chloro-4-[4-[2-[1'-(2,6-dioxopiperidin-3-yl)-2'-oxospiro[cyclopropane-1,3'-indole]-4'-yl]ethyl]piperazin-1-yl]-5-fluorophenyl]-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 918.45 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-4-[4-[2-[1'-(2,6-dioxopiperidin-3-yl)-2'-oxospiro[cyclopropane-1,3'-indole]-4'-yl]ethyl]piperazin-1-yl]-5-fluorophenyl]-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 176932457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).