(3S)-3-[3-fluoro-4-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione

C49H55FN10O3 — CID 177355454

About (3S)-3-[3-fluoro-4-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione

(3S)-3-[3-fluoro-4-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 177355454) has the molecular formula C49H55FN10O3 and a molecular weight of 851.04 g/mol. Its IUPAC name is (3S)-3-[3-fluoro-4-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[3-fluoro-4-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione
• PubChem CID: 177355454
• Molecular Formula: C49H55FN10O3
• Molecular Weight: 851.04 g/mol
• Exact Mass: 850.44
• IUPAC Name: (3S)-3-[3-fluoro-4-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione
• SMILES: Cn1c(CN2CCC(c3ccc(C(=O)N4CCC(CN5CCN(c6ccc(N[C@H]7CCC(=O)NC7=O)cc6F)CC5)CC4)cc3)CC2)cc2c(-c3ccc4[nH]ncc4c3)ccnc21
• InChI: InChI=1S/C49H55FN10O3/c1-56-39(28-41-40(12-17-51-47(41)56)36-6-8-43-37(26-36)29-52-55-43)31-57-18-15-34(16-19-57)33-2-4-35(5-3-33)49(63)60-20-13-32(14-21-60)30-58-22-24-59(25-23-58)45-10-7-38(27-42(45)50)53-44-9-11-46(61)54-48(44)62/h2-8,10,12,17,26-29,32,34,44,53H,9,11,13-16,18-25,30-31H2,1H3,(H,52,55)(H,54,61,62)/t44-/m0/s1
• InChIKey: ZVSRBOBRQROMKQ-SJARJILFSA-N
• XLogP: 6.53
• TPSA: 134.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.04
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-fluoro-4-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[3-fluoro-4-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione (CID 177355454) is (3S)-3-[3-fluoro-4-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[3-fluoro-4-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[3-fluoro-4-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione is Cn1c(CN2CCC(c3ccc(C(=O)N4CCC(CN5CCN(c6ccc(N[C@H]7CCC(=O)NC7=O)cc6F)CC5)CC4)cc3)CC2)cc2c(-c3ccc4[nH]ncc4c3)ccnc21.

What is the InChIKey of (3S)-3-[3-fluoro-4-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione?

The InChIKey is ZVSRBOBRQROMKQ-SJARJILFSA-N. The full InChI is InChI=1S/C49H55FN10O3/c1-56-39(28-41-40(12-17-51-47(41)56)36-6-8-43-37(26-36)29-52-55-43)31-57-18-15-34(16-19-57)33-2-4-35(5-3-33)49(63)60-20-13-32(14-21-60)30-58-22-24-59(25-23-58)45-10-7-38(27-42(45)50)53-44-9-11-46(61)54-48(44)62/h2-8,10,12,17,26-29,32,34,44,53H,9,11,13-16,18-25,30-31H2,1H3,(H,52,55)(H,54,61,62)/t44-/m0/s1.

What are the key properties of (3S)-3-[3-fluoro-4-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione?

(3S)-3-[3-fluoro-4-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 851.04 g/mol, XLogP of 6.53, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-fluoro-4-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 177355454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).