8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]butyl]-8-oxooctanamide

C47H55F5N10O7 — CID 162747654

About 8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]butyl]-8-oxooctanamide

8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]butyl]-8-oxooctanamide (PubChem CID 162747654) has the molecular formula C47H55F5N10O7 and a molecular weight of 967.01 g/mol. Its IUPAC name is 8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]butyl]-8-oxooctanamide.

Molecular Properties

• Compound Name: 8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]butyl]-8-oxooctanamide
• PubChem CID: 162747654
• Molecular Formula: C47H55F5N10O7
• Molecular Weight: 967.01 g/mol
• Exact Mass: 966.42
• IUPAC Name: 8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]butyl]-8-oxooctanamide
• SMILES: O=C(CCCCCCC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCC(F)(F)C3)c2)CC1)NCCCCNC(=O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C47H55F5N10O7/c48-46(49)17-23-61(28-46)37-25-30(24-36(58-37)57-35-26-31(14-20-53-35)47(50,51)52)29-15-21-60(22-16-29)41(66)11-4-2-1-3-10-38(63)54-18-5-6-19-55-40(65)27-56-33-9-7-8-32-42(33)45(69)62(44(32)68)34-12-13-39(64)59-43(34)67/h7-9,14,20,24-26,29,34,56H,1-6,10-13,15-19,21-23,27-28H2,(H,54,63)(H,55,65)(H,53,57,58)(H,59,64,67)
• InChIKey: INGUVQPELHIUOL-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 215.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.01
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]butyl]-8-oxooctanamide?

The IUPAC name of 8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]butyl]-8-oxooctanamide (CID 162747654) is 8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]butyl]-8-oxooctanamide.

What is the SMILES notation for 8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]butyl]-8-oxooctanamide?

The canonical SMILES for 8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]butyl]-8-oxooctanamide is O=C(CCCCCCC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCC(F)(F)C3)c2)CC1)NCCCCNC(=O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]butyl]-8-oxooctanamide?

The InChIKey is INGUVQPELHIUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55F5N10O7/c48-46(49)17-23-61(28-46)37-25-30(24-36(58-37)57-35-26-31(14-20-53-35)47(50,51)52)29-15-21-60(22-16-29)41(66)11-4-2-1-3-10-38(63)54-18-5-6-19-55-40(65)27-56-33-9-7-8-32-42(33)45(69)62(44(32)68)34-12-13-39(64)59-43(34)67/h7-9,14,20,24-26,29,34,56H,1-6,10-13,15-19,21-23,27-28H2,(H,54,63)(H,55,65)(H,53,57,58)(H,59,64,67).

What are the key properties of 8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]butyl]-8-oxooctanamide?

8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]butyl]-8-oxooctanamide has a molecular weight of 967.01 g/mol, XLogP of 5.66, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]butyl]-8-oxooctanamide is sourced from PubChem (CID 162747654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).