(2S,3S)-butane-2,3-diol;bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);(2R,3S)-2,3-dihydroxybutanoic acid

C62H80F10N8O8 — CID 157495830

About (2S,3S)-butane-2,3-diol;bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);(2R,3S)-2,3-dihydroxybutanoic acid

(2S,3S)-butane-2,3-diol;bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);(2R,3S)-2,3-dihydroxybutanoic acid (PubChem CID 157495830) has the molecular formula C62H80F10N8O8 and a molecular weight of 1255.35 g/mol. Its IUPAC name is (2S,3S)-butane-2,3-diol;bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);(2R,3S)-2,3-dihydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-butane-2,3-diol;bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);(2R,3S)-2,3-dihydroxybutanoic acid
• PubChem CID: 157495830
• Molecular Formula: C62H80F10N8O8
• Molecular Weight: 1255.35 g/mol
• Exact Mass: 1254.59
• IUPAC Name: (2S,3S)-butane-2,3-diol;bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);(2R,3S)-2,3-dihydroxybutanoic acid
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO.C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO.C[C@H](O)[C@@H](O)C(=O)O.C[C@H](O)[C@H](C)O
• InChI: InChI=1S/2C27H31F5N4O.C4H8O4.C4H10O2/c2*1-16-9-20-19-5-2-3-6-23(19)34-25(20)26(36(16)14-27(31,32)15-37)24-21(29)10-17(11-22(24)30)33-18-12-35(13-18)8-4-7-28;1-2(5)3(6)4(7)8;1-3(5)4(2)6/h2*2-3,5-6,10-11,16,18,26,33-34,37H,4,7-9,12-15H2,1H3;2-3,5-6H,1H3,(H,7,8);3-6H,1-2H3/t2*16-,26-;2-,3+;3-,4-/m1100/s1
• InChIKey: BXVDBDSQHCPHAG-PDSUTDAZSA-N
• XLogP: 8.29
• TPSA: 227.28 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1255.35
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-butane-2,3-diol;bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);(2R,3S)-2,3-dihydroxybutanoic acid?

The IUPAC name of (2S,3S)-butane-2,3-diol;bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);(2R,3S)-2,3-dihydroxybutanoic acid (CID 157495830) is (2S,3S)-butane-2,3-diol;bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);(2R,3S)-2,3-dihydroxybutanoic acid.

What is the SMILES notation for (2S,3S)-butane-2,3-diol;bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);(2R,3S)-2,3-dihydroxybutanoic acid?

The canonical SMILES for (2S,3S)-butane-2,3-diol;bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);(2R,3S)-2,3-dihydroxybutanoic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO.C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO.C[C@H](O)[C@@H](O)C(=O)O.C[C@H](O)[C@H](C)O.

What is the InChIKey of (2S,3S)-butane-2,3-diol;bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);(2R,3S)-2,3-dihydroxybutanoic acid?

The InChIKey is BXVDBDSQHCPHAG-PDSUTDAZSA-N. The full InChI is InChI=1S/2C27H31F5N4O.C4H8O4.C4H10O2/c2*1-16-9-20-19-5-2-3-6-23(19)34-25(20)26(36(16)14-27(31,32)15-37)24-21(29)10-17(11-22(24)30)33-18-12-35(13-18)8-4-7-28;1-2(5)3(6)4(7)8;1-3(5)4(2)6/h2*2-3,5-6,10-11,16,18,26,33-34,37H,4,7-9,12-15H2,1H3;2-3,5-6H,1H3,(H,7,8);3-6H,1-2H3/t2*16-,26-;2-,3+;3-,4-/m1100/s1.

What are the key properties of (2S,3S)-butane-2,3-diol;bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);(2R,3S)-2,3-dihydroxybutanoic acid?

(2S,3S)-butane-2,3-diol;bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);(2R,3S)-2,3-dihydroxybutanoic acid has a molecular weight of 1255.35 g/mol, XLogP of 8.29, 21 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-butane-2,3-diol;bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);(2R,3S)-2,3-dihydroxybutanoic acid is sourced from PubChem (CID 157495830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).