2,2-difluoro-3-[1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-2-yl]propan-1-ol

C28H35F3N4O — CID 149365733

About 2,2-difluoro-3-[1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-2-yl]propan-1-ol

2,2-difluoro-3-[1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-2-yl]propan-1-ol (PubChem CID 149365733) has the molecular formula C28H35F3N4O and a molecular weight of 500.61 g/mol. Its IUPAC name is 2,2-difluoro-3-[1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: 2,2-difluoro-3-[1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-2-yl]propan-1-ol
• PubChem CID: 149365733
• Molecular Formula: C28H35F3N4O
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.28
• IUPAC Name: 2,2-difluoro-3-[1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-2-yl]propan-1-ol
• SMILES: CC1(C)Cc2c([nH]c3ccccc23)C(c2ccc(NC3CN(CCCF)C3)cc2)N1CC(F)(F)CO
• InChI: InChI=1S/C28H35F3N4O/c1-27(2)14-23-22-6-3-4-7-24(22)33-25(23)26(35(27)17-28(30,31)18-36)19-8-10-20(11-9-19)32-21-15-34(16-21)13-5-12-29/h3-4,6-11,21,26,32-33,36H,5,12-18H2,1-2H3
• InChIKey: YIURTOKRFAMLAK-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 54.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-2-yl]propan-1-ol?

The IUPAC name of 2,2-difluoro-3-[1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-2-yl]propan-1-ol (CID 149365733) is 2,2-difluoro-3-[1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-2-yl]propan-1-ol.

What is the SMILES notation for 2,2-difluoro-3-[1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-2-yl]propan-1-ol?

The canonical SMILES for 2,2-difluoro-3-[1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-2-yl]propan-1-ol is CC1(C)Cc2c([nH]c3ccccc23)C(c2ccc(NC3CN(CCCF)C3)cc2)N1CC(F)(F)CO.

What is the InChIKey of 2,2-difluoro-3-[1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-2-yl]propan-1-ol?

The InChIKey is YIURTOKRFAMLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O/c1-27(2)14-23-22-6-3-4-7-24(22)33-25(23)26(35(27)17-28(30,31)18-36)19-8-10-20(11-9-19)32-21-15-34(16-21)13-5-12-29/h3-4,6-11,21,26,32-33,36H,5,12-18H2,1-2H3.

What are the key properties of 2,2-difluoro-3-[1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-2-yl]propan-1-ol?

2,2-difluoro-3-[1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-2-yl]propan-1-ol has a molecular weight of 500.61 g/mol, XLogP of 4.98, 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-[1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-2-yl]propan-1-ol is sourced from PubChem (CID 149365733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).