(3S)-3-[3-fluoro-4-[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]anilino]piperidine-2,6-dione

C49H56F2N10O4 — CID 177301199

About (3S)-3-[3-fluoro-4-[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]anilino]piperidine-2,6-dione

(3S)-3-[3-fluoro-4-[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]anilino]piperidine-2,6-dione (PubChem CID 177301199) has the molecular formula C49H56F2N10O4 and a molecular weight of 887.05 g/mol. Its IUPAC name is (3S)-3-[3-fluoro-4-[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]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[3-fluoro-4-[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]anilino]piperidine-2,6-dione
• PubChem CID: 177301199
• Molecular Formula: C49H56F2N10O4
• Molecular Weight: 887.05 g/mol
• Exact Mass: 886.45
• IUPAC Name: (3S)-3-[3-fluoro-4-[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]anilino]piperidine-2,6-dione
• SMILES: CNc1ccn(-c2ccnc3c2cc(CN2CC=C(c4c(C)cc(C(=O)N5CCC(CN6CCN(c7ccc(N[C@H]8CCC(=O)NC8=O)cc7F)CC6)CC5)cc4F)CC2)n3C)c(=O)c1
• InChI: InChI=1S/C49H56F2N10O4/c1-31-24-34(25-40(51)46(31)33-11-15-57(16-12-33)30-37-28-38-42(8-14-53-47(38)56(37)3)61-19-13-35(52-2)27-45(61)63)49(65)60-17-9-32(10-18-60)29-58-20-22-59(23-21-58)43-6-4-36(26-39(43)50)54-41-5-7-44(62)55-48(41)64/h4,6,8,11,13-14,19,24-28,32,41,52,54H,5,7,9-10,12,15-18,20-23,29-30H2,1-3H3,(H,55,62,64)/t41-/m0/s1
• InChIKey: FPIRJGWHWRIVON-RWYGWLOXSA-N
• XLogP: 5.53
• TPSA: 140.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.05
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[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]anilino]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[3-fluoro-4-[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]anilino]piperidine-2,6-dione (CID 177301199) is (3S)-3-[3-fluoro-4-[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]anilino]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[3-fluoro-4-[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]anilino]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[3-fluoro-4-[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]anilino]piperidine-2,6-dione is CNc1ccn(-c2ccnc3c2cc(CN2CC=C(c4c(C)cc(C(=O)N5CCC(CN6CCN(c7ccc(N[C@H]8CCC(=O)NC8=O)cc7F)CC6)CC5)cc4F)CC2)n3C)c(=O)c1.

What is the InChIKey of (3S)-3-[3-fluoro-4-[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]anilino]piperidine-2,6-dione?

The InChIKey is FPIRJGWHWRIVON-RWYGWLOXSA-N. The full InChI is InChI=1S/C49H56F2N10O4/c1-31-24-34(25-40(51)46(31)33-11-15-57(16-12-33)30-37-28-38-42(8-14-53-47(38)56(37)3)61-19-13-35(52-2)27-45(61)63)49(65)60-17-9-32(10-18-60)29-58-20-22-59(23-21-58)43-6-4-36(26-39(43)50)54-41-5-7-44(62)55-48(41)64/h4,6,8,11,13-14,19,24-28,32,41,52,54H,5,7,9-10,12,15-18,20-23,29-30H2,1-3H3,(H,55,62,64)/t41-/m0/s1.

What are the key properties of (3S)-3-[3-fluoro-4-[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]anilino]piperidine-2,6-dione?

(3S)-3-[3-fluoro-4-[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]anilino]piperidine-2,6-dione has a molecular weight of 887.05 g/mol, XLogP of 5.53, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-fluoro-4-[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]anilino]piperidine-2,6-dione is sourced from PubChem (CID 177301199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).