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

C57H67FN10O5 — CID 177301949

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

(3R)-3-[3-cyclopropyl-5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione (PubChem CID 177301949) has the molecular formula C57H67FN10O5 and a molecular weight of 991.23 g/mol. Its IUPAC name is (3R)-3-[3-cyclopropyl-5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[3-cyclopropyl-5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione
• PubChem CID: 177301949
• Molecular Formula: C57H67FN10O5
• Molecular Weight: 991.23 g/mol
• Exact Mass: 990.53
• IUPAC Name: (3R)-3-[3-cyclopropyl-5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione
• SMILES: CNc1ccn(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(C)cc(C(=O)N5CCC(CN6CCN(Cc7ccc8c(c7)C(C7CC7)C(=O)N8[C@@H]7CCC(=O)NC7=O)C[C@@H]6C)CC5)cc4F)CC2)n3C)c(=O)c1
• InChI: InChI=1S/C57H67FN10O5/c1-34-26-41(28-45(58)52(34)40-15-21-64(22-16-40)36(3)49-30-44-46(12-18-60-54(44)62(49)5)67-23-17-42(59-4)29-51(67)70)56(72)65-19-13-37(14-20-65)33-66-25-24-63(31-35(66)2)32-38-6-9-47-43(27-38)53(39-7-8-39)57(73)68(47)48-10-11-50(69)61-55(48)71/h6,9,12,15,17-18,23,26-30,35-37,39,48,53,59H,7-8,10-11,13-14,16,19-22,24-25,31-33H2,1-5H3,(H,61,69,71)/t35-,36-,48+,53?/m0/s1
• InChIKey: GYIDONXTKMPPEZ-QRZTZXDGSA-N
• XLogP: 6.77
• TPSA: 148.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.23
LogP ≤ 5	6.77
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 (3R)-3-[3-cyclopropyl-5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[3-cyclopropyl-5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione (CID 177301949) is (3R)-3-[3-cyclopropyl-5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[3-cyclopropyl-5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[3-cyclopropyl-5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione is CNc1ccn(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(C)cc(C(=O)N5CCC(CN6CCN(Cc7ccc8c(c7)C(C7CC7)C(=O)N8[C@@H]7CCC(=O)NC7=O)C[C@@H]6C)CC5)cc4F)CC2)n3C)c(=O)c1.

What is the InChIKey of (3R)-3-[3-cyclopropyl-5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione?

The InChIKey is GYIDONXTKMPPEZ-QRZTZXDGSA-N. The full InChI is InChI=1S/C57H67FN10O5/c1-34-26-41(28-45(58)52(34)40-15-21-64(22-16-40)36(3)49-30-44-46(12-18-60-54(44)62(49)5)67-23-17-42(59-4)29-51(67)70)56(72)65-19-13-37(14-20-65)33-66-25-24-63(31-35(66)2)32-38-6-9-47-43(27-38)53(39-7-8-39)57(73)68(47)48-10-11-50(69)61-55(48)71/h6,9,12,15,17-18,23,26-30,35-37,39,48,53,59H,7-8,10-11,13-14,16,19-22,24-25,31-33H2,1-5H3,(H,61,69,71)/t35-,36-,48+,53?/m0/s1.

What are the key properties of (3R)-3-[3-cyclopropyl-5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione?

(3R)-3-[3-cyclopropyl-5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione has a molecular weight of 991.23 g/mol, XLogP of 6.77, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-cyclopropyl-5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177301949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).