methyl (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carbonyl]oxymethyl]-2-[3-(2-propoxyethoxy)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate

C43H51F2N5O12 — CID 159517020

About methyl (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carbonyl]oxymethyl]-2-[3-(2-propoxyethoxy)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carbonyl]oxymethyl]-2-[3-(2-propoxyethoxy)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 159517020) has the molecular formula C43H51F2N5O12 and a molecular weight of 867.90 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carbonyl]oxymethyl]-2-[3-(2-propoxyethoxy)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carbonyl]oxymethyl]-2-[3-(2-propoxyethoxy)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
• PubChem CID: 159517020
• Molecular Formula: C43H51F2N5O12
• Molecular Weight: 867.90 g/mol
• Exact Mass: 867.35
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carbonyl]oxymethyl]-2-[3-(2-propoxyethoxy)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
• SMILES: CCCOCCOCCC(=O)Nc1cc(COC(=O)[C@H]2C3CCC(CC3)[C@@H]2Cc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)ccc1O[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C43H51F2N5O12/c1-3-11-58-13-14-59-12-10-33(51)49-31-15-22(4-9-32(31)61-43-37(54)35(52)36(53)38(62-43)42(56)57-2)21-60-41(55)34-24-7-5-23(6-8-24)26(34)17-30-29(45)20-48-40(50-30)28-19-47-39-27(28)16-25(44)18-46-39/h4,9,15-16,18-20,23-24,26,34-38,43,52-54H,3,5-8,10-14,17,21H2,1-2H3,(H,46,47)(H,49,51)/t23?,24?,26-,34-,35-,36-,37+,38-,43+/m0/s1
• InChIKey: QEJPDYVMTBOZTQ-GQRHWIJBSA-N
• XLogP: 3.77
• TPSA: 233.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.90
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carbonyl]oxymethyl]-2-[3-(2-propoxyethoxy)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carbonyl]oxymethyl]-2-[3-(2-propoxyethoxy)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 159517020) is methyl (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carbonyl]oxymethyl]-2-[3-(2-propoxyethoxy)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carbonyl]oxymethyl]-2-[3-(2-propoxyethoxy)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carbonyl]oxymethyl]-2-[3-(2-propoxyethoxy)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate is CCCOCCOCCC(=O)Nc1cc(COC(=O)[C@H]2C3CCC(CC3)[C@@H]2Cc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)ccc1O[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of methyl (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carbonyl]oxymethyl]-2-[3-(2-propoxyethoxy)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?

The InChIKey is QEJPDYVMTBOZTQ-GQRHWIJBSA-N. The full InChI is InChI=1S/C43H51F2N5O12/c1-3-11-58-13-14-59-12-10-33(51)49-31-15-22(4-9-32(31)61-43-37(54)35(52)36(53)38(62-43)42(56)57-2)21-60-41(55)34-24-7-5-23(6-8-24)26(34)17-30-29(45)20-48-40(50-30)28-19-47-39-27(28)16-25(44)18-46-39/h4,9,15-16,18-20,23-24,26,34-38,43,52-54H,3,5-8,10-14,17,21H2,1-2H3,(H,46,47)(H,49,51)/t23?,24?,26-,34-,35-,36-,37+,38-,43+/m0/s1.

What are the key properties of methyl (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carbonyl]oxymethyl]-2-[3-(2-propoxyethoxy)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?

methyl (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carbonyl]oxymethyl]-2-[3-(2-propoxyethoxy)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 867.90 g/mol, XLogP of 3.77, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carbonyl]oxymethyl]-2-[3-(2-propoxyethoxy)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 159517020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).