(2S,3S,4S,5R,6S)-6-[2-amino-4-[[methyl-[2-[methyl-[3-[4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridine-1-carbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C37H44F3N9O11 — CID 146385957

About (2S,3S,4S,5R,6S)-6-[2-amino-4-[[methyl-[2-[methyl-[3-[4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridine-1-carbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-amino-4-[[methyl-[2-[methyl-[3-[4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridine-1-carbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 146385957) has the molecular formula C37H44F3N9O11 and a molecular weight of 847.80 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-amino-4-[[methyl-[2-[methyl-[3-[4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridine-1-carbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[2-amino-4-[[methyl-[2-[methyl-[3-[4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridine-1-carbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 146385957
• Molecular Formula: C37H44F3N9O11
• Molecular Weight: 847.80 g/mol
• Exact Mass: 847.31
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-amino-4-[[methyl-[2-[methyl-[3-[4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridine-1-carbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCC(C)(Nc1ccnc(-c2cn(C(=O)N(C)CCN(C)C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(N)c3)c3ncccc23)n1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C37H44F3N9O11/c1-5-36(2,33(55)44-18-37(38,39)40)46-24-10-12-42-29(45-24)21-16-49(30-20(21)7-6-11-43-30)34(56)47(3)13-14-48(4)35(57)58-17-19-8-9-23(22(41)15-19)59-32-27(52)25(50)26(51)28(60-32)31(53)54/h6-12,15-16,25-28,32,50-52H,5,13-14,17-18,41H2,1-4H3,(H,44,55)(H,53,54)(H,42,45,46)/t25-,26-,27+,28-,32+,36?/m0/s1
• InChIKey: BTHMFWOHMLQGTH-ZFXGBYTASA-N
• XLogP: 1.77
• TPSA: 277.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.80
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-amino-4-[[methyl-[2-[methyl-[3-[4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridine-1-carbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-amino-4-[[methyl-[2-[methyl-[3-[4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridine-1-carbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 146385957) is (2S,3S,4S,5R,6S)-6-[2-amino-4-[[methyl-[2-[methyl-[3-[4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridine-1-carbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-amino-4-[[methyl-[2-[methyl-[3-[4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridine-1-carbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-amino-4-[[methyl-[2-[methyl-[3-[4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridine-1-carbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCC(C)(Nc1ccnc(-c2cn(C(=O)N(C)CCN(C)C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(N)c3)c3ncccc23)n1)C(=O)NCC(F)(F)F.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-amino-4-[[methyl-[2-[methyl-[3-[4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridine-1-carbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is BTHMFWOHMLQGTH-ZFXGBYTASA-N. The full InChI is InChI=1S/C37H44F3N9O11/c1-5-36(2,33(55)44-18-37(38,39)40)46-24-10-12-42-29(45-24)21-16-49(30-20(21)7-6-11-43-30)34(56)47(3)13-14-48(4)35(57)58-17-19-8-9-23(22(41)15-19)59-32-27(52)25(50)26(51)28(60-32)31(53)54/h6-12,15-16,25-28,32,50-52H,5,13-14,17-18,41H2,1-4H3,(H,44,55)(H,53,54)(H,42,45,46)/t25-,26-,27+,28-,32+,36?/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[2-amino-4-[[methyl-[2-[methyl-[3-[4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridine-1-carbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[2-amino-4-[[methyl-[2-[methyl-[3-[4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridine-1-carbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 847.80 g/mol, XLogP of 1.77, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[2-amino-4-[[methyl-[2-[methyl-[3-[4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridine-1-carbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 146385957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).