3-[6-fluoro-5-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione

C54H61F3N10O5 — CID 177302309

About 3-[6-fluoro-5-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione

3-[6-fluoro-5-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione (PubChem CID 177302309) has the molecular formula C54H61F3N10O5 and a molecular weight of 987.14 g/mol. Its IUPAC name is 3-[6-fluoro-5-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-fluoro-5-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione
• PubChem CID: 177302309
• Molecular Formula: C54H61F3N10O5
• Molecular Weight: 987.14 g/mol
• Exact Mass: 986.48
• IUPAC Name: 3-[6-fluoro-5-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione
• SMILES: CNc1cc(=O)n(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(C)cc(C(=O)N5CCC(CN6CCN(c7cc8c(cc7F)N(C7CCC(=O)NC7=O)C(=O)C8(C)C)CC6)CC5)cc4F)CC2)n3C)cc1F
• InChI: InChI=1S/C54H61F3N10O5/c1-31-23-35(24-39(56)49(31)34-12-17-63(18-13-34)32(2)44-25-36-42(9-14-59-50(36)61(44)6)66-30-40(57)41(58-5)28-48(66)69)52(71)65-15-10-33(11-16-65)29-62-19-21-64(22-20-62)46-26-37-45(27-38(46)55)67(53(72)54(37,3)4)43-7-8-47(68)60-51(43)70/h9,12,14,23-28,30,32-33,43,58H,7-8,10-11,13,15-22,29H2,1-6H3,(H,60,68,70)/t32-,43?/m0/s1
• InChIKey: MPHJUZSMIDKRCZ-HYXMPAGBSA-N
• XLogP: 6.45
• TPSA: 148.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.14
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-5-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-fluoro-5-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione (CID 177302309) is 3-[6-fluoro-5-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-fluoro-5-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-fluoro-5-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione is CNc1cc(=O)n(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(C)cc(C(=O)N5CCC(CN6CCN(c7cc8c(cc7F)N(C7CCC(=O)NC7=O)C(=O)C8(C)C)CC6)CC5)cc4F)CC2)n3C)cc1F.

What is the InChIKey of 3-[6-fluoro-5-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione?

The InChIKey is MPHJUZSMIDKRCZ-HYXMPAGBSA-N. The full InChI is InChI=1S/C54H61F3N10O5/c1-31-23-35(24-39(56)49(31)34-12-17-63(18-13-34)32(2)44-25-36-42(9-14-59-50(36)61(44)6)66-30-40(57)41(58-5)28-48(66)69)52(71)65-15-10-33(11-16-65)29-62-19-21-64(22-20-62)46-26-37-45(27-38(46)55)67(53(72)54(37,3)4)43-7-8-47(68)60-51(43)70/h9,12,14,23-28,30,32-33,43,58H,7-8,10-11,13,15-22,29H2,1-6H3,(H,60,68,70)/t32-,43?/m0/s1.

What are the key properties of 3-[6-fluoro-5-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione?

3-[6-fluoro-5-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione has a molecular weight of 987.14 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-fluoro-5-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177302309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).