3-[[5-fluoro-6-[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione

C49H55F2N11O4 — CID 177300976

About 3-[[5-fluoro-6-[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione

3-[[5-fluoro-6-[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione (PubChem CID 177300976) has the molecular formula C49H55F2N11O4 and a molecular weight of 900.05 g/mol. Its IUPAC name is 3-[[5-fluoro-6-[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[[5-fluoro-6-[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione
• PubChem CID: 177300976
• Molecular Formula: C49H55F2N11O4
• Molecular Weight: 900.05 g/mol
• Exact Mass: 899.44
• IUPAC Name: 3-[[5-fluoro-6-[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione
• SMILES: Cc1cc(C(=O)N2CCC(CN3CCN(c4ncc(NC5CCC(=O)NC5=O)cc4F)CC3)CC2)cc(F)c1C1=CCN(Cc2cc3c(-n4ccc5c(c4=O)CCN5)ccnc3n2C)CC1
• InChI: InChI=1S/C49H55F2N11O4/c1-30-23-33(48(65)61-16-7-31(8-17-61)28-59-19-21-60(22-20-59)46-39(51)25-34(27-54-46)55-41-3-4-43(63)56-47(41)64)24-38(50)44(30)32-9-14-58(15-10-32)29-35-26-37-42(6-13-53-45(37)57(35)2)62-18-11-40-36(49(62)66)5-12-52-40/h6,9,11,13,18,23-27,31,41,52,55H,3-5,7-8,10,12,14-17,19-22,28-29H2,1-2H3,(H,56,63,64)
• InChIKey: NFTCVKWFSAWEGO-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 152.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.05
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-6-[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione?

The IUPAC name of 3-[[5-fluoro-6-[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione (CID 177300976) is 3-[[5-fluoro-6-[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione.

What is the SMILES notation for 3-[[5-fluoro-6-[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione?

The canonical SMILES for 3-[[5-fluoro-6-[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione is Cc1cc(C(=O)N2CCC(CN3CCN(c4ncc(NC5CCC(=O)NC5=O)cc4F)CC3)CC2)cc(F)c1C1=CCN(Cc2cc3c(-n4ccc5c(c4=O)CCN5)ccnc3n2C)CC1.

What is the InChIKey of 3-[[5-fluoro-6-[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione?

The InChIKey is NFTCVKWFSAWEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55F2N11O4/c1-30-23-33(48(65)61-16-7-31(8-17-61)28-59-19-21-60(22-20-59)46-39(51)25-34(27-54-46)55-41-3-4-43(63)56-47(41)64)24-38(50)44(30)32-9-14-58(15-10-32)29-35-26-37-42(6-13-53-45(37)57(35)2)62-18-11-40-36(49(62)66)5-12-52-40/h6,9,11,13,18,23-27,31,41,52,55H,3-5,7-8,10,12,14-17,19-22,28-29H2,1-2H3,(H,56,63,64).

What are the key properties of 3-[[5-fluoro-6-[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione?

3-[[5-fluoro-6-[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione has a molecular weight of 900.05 g/mol, XLogP of 4.85, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-fluoro-6-[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione is sourced from PubChem (CID 177300976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).