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

C52H60FN11O5 — CID 177302335

IUPAC(3S)-3-[5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCNc1ccn(-c2ccnc3c2cc(CN2CC=C(c4c(C)cc(C(=O)N5CCC(CN6CCN(Cc7ccc8c(c7)n(C)c(=O)n8[C@H]7CCC(=O)NC7=O)CC6)CC5)cc4F)CC2)n3C)c(=O)c1
InChIInChI=1S/C52H60FN11O5/c1-33-25-37(27-41(53)48(33)36-12-16-59(17-13-36)32-39-29-40-42(9-15-55-49(40)57(39)3)63-20-14-38(54-2)28-47(63)66)51(68)62-18-10-34(11-19-62)30-60-21-23-61(24-22-60)31-35-5-6-43-45(26-35)58(4)52(69)64(43)44-7-8-46(65)56-50(44)67/h5-6,9,12,14-15,20,25-29,34,44,54H,7-8,10-11,13,16-19,21-24,30-32H2,1-4H3,(H,56,65,67)/t44-/m0/s1
InChIKeyJATHWXCIIDXNJB-SJARJILFSA-N
MW938.12 g/mol
LogP4.80
Rot. Bonds11

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

(3S)-3-[5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 177302335) has the molecular formula C52H60FN11O5 and a molecular weight of 938.12 g/mol. Its IUPAC name is (3S)-3-[5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID177302335
Molecular FormulaC52H60FN11O5
Molecular Weight938.12 g/mol
Exact Mass937.48
IUPAC Name(3S)-3-[5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCNc1ccn(-c2ccnc3c2cc(CN2CC=C(c4c(C)cc(C(=O)N5CCC(CN6CCN(Cc7ccc8c(c7)n(C)c(=O)n8[C@H]7CCC(=O)NC7=O)CC6)CC5)cc4F)CC2)n3C)c(=O)c1
InChIInChI=1S/C52H60FN11O5/c1-33-25-37(27-41(53)48(33)36-12-16-59(17-13-36)32-39-29-40-42(9-15-55-49(40)57(39)3)63-20-14-38(54-2)28-47(63)66)51(68)62-18-10-34(11-19-62)30-60-21-23-61(24-22-60)31-35-5-6-43-45(26-35)58(4)52(69)64(43)44-7-8-46(65)56-50(44)67/h5-6,9,12,14-15,20,25-29,34,44,54H,7-8,10-11,13,16-19,21-24,30-32H2,1-4H3,(H,56,65,67)/t44-/m0/s1
InChIKeyJATHWXCIIDXNJB-SJARJILFSA-N
XLogP4.80
TPSA154.98 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.12
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3S)-3-[5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 177302335) is (3S)-3-[5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CNc1ccn(-c2ccnc3c2cc(CN2CC=C(c4c(C)cc(C(=O)N5CCC(CN6CCN(Cc7ccc8c(c7)n(C)c(=O)n8[C@H]7CCC(=O)NC7=O)CC6)CC5)cc4F)CC2)n3C)c(=O)c1.
What is the InChIKey of (3S)-3-[5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is JATHWXCIIDXNJB-SJARJILFSA-N. The full InChI is InChI=1S/C52H60FN11O5/c1-33-25-37(27-41(53)48(33)36-12-16-59(17-13-36)32-39-29-40-42(9-15-55-49(40)57(39)3)63-20-14-38(54-2)28-47(63)66)51(68)62-18-10-34(11-19-62)30-60-21-23-61(24-22-60)31-35-5-6-43-45(26-35)58(4)52(69)64(43)44-7-8-46(65)56-50(44)67/h5-6,9,12,14-15,20,25-29,34,44,54H,7-8,10-11,13,16-19,21-24,30-32H2,1-4H3,(H,56,65,67)/t44-/m0/s1.
What are the key properties of (3S)-3-[5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
(3S)-3-[5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 938.12 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177302335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).