4-[4-[1-[(4S)-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

C48H51F4N9O4 — CID 176933664

About 4-[4-[1-[(4S)-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

4-[4-[1-[(4S)-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (PubChem CID 176933664) has the molecular formula C48H51F4N9O4 and a molecular weight of 893.99 g/mol. Its IUPAC name is 4-[4-[1-[(4S)-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[1-[(4S)-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
• PubChem CID: 176933664
• Molecular Formula: C48H51F4N9O4
• Molecular Weight: 893.99 g/mol
• Exact Mass: 893.40
• IUPAC Name: 4-[4-[1-[(4S)-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
• SMILES: CN(C)C(=O)c1cc2c(-c3ccc(C4CCN([C@H]5CCN(c6ccc(C7CCC(=O)NC7=O)cc6F)CC5(F)F)CC4)cc3)cc(C3=CCCN(C(=O)CCn4ccnn4)C3)c(F)c2[nH]1
• InChI: InChI=1S/C48H51F4N9O4/c1-57(2)47(65)39-26-37-35(25-36(44(50)45(37)54-39)33-4-3-18-59(27-33)43(63)16-22-61-23-17-53-56-61)31-7-5-29(6-8-31)30-13-19-58(20-14-30)41-15-21-60(28-48(41,51)52)40-11-9-32(24-38(40)49)34-10-12-42(62)55-46(34)64/h4-9,11,17,23-26,30,34,41,54H,3,10,12-16,18-22,27-28H2,1-2H3,(H,55,62,64)/t34?,41-/m0/s1
• InChIKey: LMOLSDXXMNPWSC-SCNFVFJSSA-N
• XLogP: 6.73
• TPSA: 139.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.99
LogP ≤ 5	6.73
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-[4-[1-[(4S)-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?

The IUPAC name of 4-[4-[1-[(4S)-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (CID 176933664) is 4-[4-[1-[(4S)-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for 4-[4-[1-[(4S)-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?

The canonical SMILES for 4-[4-[1-[(4S)-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide is CN(C)C(=O)c1cc2c(-c3ccc(C4CCN([C@H]5CCN(c6ccc(C7CCC(=O)NC7=O)cc6F)CC5(F)F)CC4)cc3)cc(C3=CCCN(C(=O)CCn4ccnn4)C3)c(F)c2[nH]1.

What is the InChIKey of 4-[4-[1-[(4S)-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?

The InChIKey is LMOLSDXXMNPWSC-SCNFVFJSSA-N. The full InChI is InChI=1S/C48H51F4N9O4/c1-57(2)47(65)39-26-37-35(25-36(44(50)45(37)54-39)33-4-3-18-59(27-33)43(63)16-22-61-23-17-53-56-61)31-7-5-29(6-8-31)30-13-19-58(20-14-30)41-15-21-60(28-48(41,51)52)40-11-9-32(24-38(40)49)34-10-12-42(62)55-46(34)64/h4-9,11,17,23-26,30,34,41,54H,3,10,12-16,18-22,27-28H2,1-2H3,(H,55,62,64)/t34?,41-/m0/s1.

What are the key properties of 4-[4-[1-[(4S)-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?

4-[4-[1-[(4S)-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide has a molecular weight of 893.99 g/mol, XLogP of 6.73, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[(4S)-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 176933664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).