3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-hydroxypropyl)azetidin-3-yl]amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol

C28H34F4N4O2 — CID 134546444

IUPAC3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-hydroxypropyl)azetidin-3-yl]amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
SMILESC[C@@H]1Cc2c([nH]c3cc(F)ccc23)[C@@H](c2c(F)cc(NC3CN(CCCO)C3)cc2F)N1CC(C)(F)CO
InChIInChI=1S/C28H34F4N4O2/c1-16-8-21-20-5-4-17(29)9-24(20)34-26(21)27(36(16)14-28(2,32)15-38)25-22(30)10-18(11-23(25)31)33-19-12-35(13-19)6-3-7-37/h4-5,9-11,16,19,27,33-34,37-38H,3,6-8,12-15H2,1-2H3/t16-,27-,28?/m1/s1
InChIKeyILFHEZIUFLVTLY-AMOOPNEGSA-N
MW534.60 g/mol
LogP4.12
Rot. Bonds9

About 3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-hydroxypropyl)azetidin-3-yl]amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol

3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-hydroxypropyl)azetidin-3-yl]amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol (PubChem CID 134546444) has the molecular formula C28H34F4N4O2 and a molecular weight of 534.60 g/mol. Its IUPAC name is 3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-hydroxypropyl)azetidin-3-yl]amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-hydroxypropyl)azetidin-3-yl]amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
PubChem CID134546444
Molecular FormulaC28H34F4N4O2
Molecular Weight534.60 g/mol
Exact Mass534.26
IUPAC Name3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-hydroxypropyl)azetidin-3-yl]amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
SMILESC[C@@H]1Cc2c([nH]c3cc(F)ccc23)[C@@H](c2c(F)cc(NC3CN(CCCO)C3)cc2F)N1CC(C)(F)CO
InChIInChI=1S/C28H34F4N4O2/c1-16-8-21-20-5-4-17(29)9-24(20)34-26(21)27(36(16)14-28(2,32)15-38)25-22(30)10-18(11-23(25)31)33-19-12-35(13-19)6-3-7-37/h4-5,9-11,16,19,27,33-34,37-38H,3,6-8,12-15H2,1-2H3/t16-,27-,28?/m1/s1
InChIKeyILFHEZIUFLVTLY-AMOOPNEGSA-N
XLogP4.12
TPSA74.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-hydroxypropyl)azetidin-3-yl]amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol?
The IUPAC name of 3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-hydroxypropyl)azetidin-3-yl]amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol (CID 134546444) is 3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-hydroxypropyl)azetidin-3-yl]amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol.
What is the SMILES notation for 3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-hydroxypropyl)azetidin-3-yl]amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol?
The canonical SMILES for 3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-hydroxypropyl)azetidin-3-yl]amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol is C[C@@H]1Cc2c([nH]c3cc(F)ccc23)[C@@H](c2c(F)cc(NC3CN(CCCO)C3)cc2F)N1CC(C)(F)CO.
What is the InChIKey of 3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-hydroxypropyl)azetidin-3-yl]amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol?
The InChIKey is ILFHEZIUFLVTLY-AMOOPNEGSA-N. The full InChI is InChI=1S/C28H34F4N4O2/c1-16-8-21-20-5-4-17(29)9-24(20)34-26(21)27(36(16)14-28(2,32)15-38)25-22(30)10-18(11-23(25)31)33-19-12-35(13-19)6-3-7-37/h4-5,9-11,16,19,27,33-34,37-38H,3,6-8,12-15H2,1-2H3/t16-,27-,28?/m1/s1.
What are the key properties of 3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-hydroxypropyl)azetidin-3-yl]amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol?
3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-hydroxypropyl)azetidin-3-yl]amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol has a molecular weight of 534.60 g/mol, XLogP of 4.12, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-hydroxypropyl)azetidin-3-yl]amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol is sourced from PubChem (CID 134546444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).