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,3R)-2,3-dihydroxybutanedioic acid

C31H37F5N4O7 — CID 146026191

IUPAC3-[(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,3R)-2,3-dihydroxybutanedioic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C27H31F5N4O.C4H6O6/c1-16-9-20-19-5-2-3-6-23(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;5-1(3(7)8)2(6)4(9)10/h2-3,5-6,10-11,16,18,26,33-34,37H,4,7-9,12-15H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-,26-;1-,2-/m11/s1
InChIKeyQZOTWXMHTSEIJY-WULFPPIKSA-N
MW672.65 g/mol
LogP2.74
Rot. Bonds12

About 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,3R)-2,3-dihydroxybutanedioic acid

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,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 146026191) has the molecular formula C31H37F5N4O7 and a molecular weight of 672.65 g/mol. Its IUPAC name is 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,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name3-[(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,3R)-2,3-dihydroxybutanedioic acid
PubChem CID146026191
Molecular FormulaC31H37F5N4O7
Molecular Weight672.65 g/mol
Exact Mass672.26
IUPAC Name3-[(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,3R)-2,3-dihydroxybutanedioic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C27H31F5N4O.C4H6O6/c1-16-9-20-19-5-2-3-6-23(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;5-1(3(7)8)2(6)4(9)10/h2-3,5-6,10-11,16,18,26,33-34,37H,4,7-9,12-15H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-,26-;1-,2-/m11/s1
InChIKeyQZOTWXMHTSEIJY-WULFPPIKSA-N
XLogP2.74
TPSA169.59 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.65
LogP ≤ 52.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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,3R)-2,3-dihydroxybutanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of 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,3R)-2,3-dihydroxybutanedioic acid (CID 146026191) is 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,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 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,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 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,3R)-2,3-dihydroxybutanedioic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of 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,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is QZOTWXMHTSEIJY-WULFPPIKSA-N. The full InChI is InChI=1S/C27H31F5N4O.C4H6O6/c1-16-9-20-19-5-2-3-6-23(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;5-1(3(7)8)2(6)4(9)10/h2-3,5-6,10-11,16,18,26,33-34,37H,4,7-9,12-15H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-,26-;1-,2-/m11/s1.
What are the key properties of 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,3R)-2,3-dihydroxybutanedioic acid?
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,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 672.65 g/mol, XLogP of 2.74, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 146026191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).