(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C50H56F6N6O6 — CID 161417414

About (2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 161417414) has the molecular formula C50H56F6N6O6 and a molecular weight of 951.02 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
• PubChem CID: 161417414
• Molecular Formula: C50H56F6N6O6
• Molecular Weight: 951.02 g/mol
• Exact Mass: 950.42
• IUPAC Name: (2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
• SMILES: Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](C)c2cc(C(F)F)c(F)c3c2CCCC3)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](C)c2cc(C(F)F)c(F)c3c2CCCC3)[C@@](C)(O)[C@H]1O
• InChI: InChI=1S/2C25H28F3N3O3/c2*1-12(17-10-18(22(27)28)19(26)16-7-5-4-6-15(16)17)21-25(3,33)20(32)24(34-21)31-9-8-14-13(2)29-11-30-23(14)31/h2*8-12,20-22,24,32-33H,4-7H2,1-3H3/t12-,20+,21-,24-,25+;12-,20-,21+,24+,25-/m10/s1
• InChIKey: VWGOVMLXBQDLOP-DKTKSIOMSA-N
• XLogP: 9.02
• TPSA: 160.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.02
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The IUPAC name of (2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 161417414) is (2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The canonical SMILES for (2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](C)c2cc(C(F)F)c(F)c3c2CCCC3)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](C)c2cc(C(F)F)c(F)c3c2CCCC3)[C@@](C)(O)[C@H]1O.

What is the InChIKey of (2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The InChIKey is VWGOVMLXBQDLOP-DKTKSIOMSA-N. The full InChI is InChI=1S/2C25H28F3N3O3/c2*1-12(17-10-18(22(27)28)19(26)16-7-5-4-6-15(16)17)21-25(3,33)20(32)24(34-21)31-9-8-14-13(2)29-11-30-23(14)31/h2*8-12,20-22,24,32-33H,4-7H2,1-3H3/t12-,20+,21-,24-,25+;12-,20-,21+,24+,25-/m10/s1.

What are the key properties of (2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 951.02 g/mol, XLogP of 9.02, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 161417414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).