2,2-difluoro-3-[6-fluoro-1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol

C27H32F4N4O — CID 153378665

IUPAC2,2-difluoro-3-[6-fluoro-1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
SMILESCC1Cc2c([nH]c3ccc(F)cc23)C(c2ccc(NC3CN(CCCF)C3)cc2)N1CC(F)(F)CO
InChIInChI=1S/C27H32F4N4O/c1-17-11-23-22-12-19(29)5-8-24(22)33-25(23)26(35(17)15-27(30,31)16-36)18-3-6-20(7-4-18)32-21-13-34(14-21)10-2-9-28/h3-8,12,17,21,26,32-33,36H,2,9-11,13-16H2,1H3
InChIKeyJSUAPASYDDVICG-UHFFFAOYSA-N
MW504.57 g/mol
LogP4.73
Rot. Bonds9

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

2,2-difluoro-3-[6-fluoro-1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol (PubChem CID 153378665) has the molecular formula C27H32F4N4O and a molecular weight of 504.57 g/mol. Its IUPAC name is 2,2-difluoro-3-[6-fluoro-1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[6-fluoro-1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
PubChem CID153378665
Molecular FormulaC27H32F4N4O
Molecular Weight504.57 g/mol
Exact Mass504.25
IUPAC Name2,2-difluoro-3-[6-fluoro-1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
SMILESCC1Cc2c([nH]c3ccc(F)cc23)C(c2ccc(NC3CN(CCCF)C3)cc2)N1CC(F)(F)CO
InChIInChI=1S/C27H32F4N4O/c1-17-11-23-22-12-19(29)5-8-24(22)33-25(23)26(35(17)15-27(30,31)16-36)18-3-6-20(7-4-18)32-21-13-34(14-21)10-2-9-28/h3-8,12,17,21,26,32-33,36H,2,9-11,13-16H2,1H3
InChIKeyJSUAPASYDDVICG-UHFFFAOYSA-N
XLogP4.73
TPSA54.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2,2-difluoro-3-[6-fluoro-1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[6-fluoro-1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol (CID 153378665) is 2,2-difluoro-3-[6-fluoro-1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[6-fluoro-1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[6-fluoro-1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol is CC1Cc2c([nH]c3ccc(F)cc23)C(c2ccc(NC3CN(CCCF)C3)cc2)N1CC(F)(F)CO.
What is the InChIKey of 2,2-difluoro-3-[6-fluoro-1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
The InChIKey is JSUAPASYDDVICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4N4O/c1-17-11-23-22-12-19(29)5-8-24(22)33-25(23)26(35(17)15-27(30,31)16-36)18-3-6-20(7-4-18)32-21-13-34(14-21)10-2-9-28/h3-8,12,17,21,26,32-33,36H,2,9-11,13-16H2,1H3.
What are the key properties of 2,2-difluoro-3-[6-fluoro-1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
2,2-difluoro-3-[6-fluoro-1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol has a molecular weight of 504.57 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[6-fluoro-1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol is sourced from PubChem (CID 153378665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).