2,2-difluoro-3-[(1R,3R)-1-[2-fluoro-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 153378597

IUPAC2,2-difluoro-3-[(1R,3R)-1-[2-fluoro-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
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO
InChIInChI=1S/C27H32F4N4O/c1-17-11-22-20-5-2-3-6-24(20)33-25(22)26(35(17)15-27(30,31)16-36)21-8-7-18(12-23(21)29)32-19-13-34(14-19)10-4-9-28/h2-3,5-8,12,17,19,26,32-33,36H,4,9-11,13-16H2,1H3/t17-,26-/m1/s1
InChIKeyKRMPODQFMDXWMT-WGDIFIGCSA-N
MW504.57 g/mol
LogP4.73
Rot. Bonds9

About 2,2-difluoro-3-[(1R,3R)-1-[2-fluoro-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-[(1R,3R)-1-[2-fluoro-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 153378597) has the molecular formula C27H32F4N4O and a molecular weight of 504.57 g/mol. Its IUPAC name is 2,2-difluoro-3-[(1R,3R)-1-[2-fluoro-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-[(1R,3R)-1-[2-fluoro-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 CID153378597
Molecular FormulaC27H32F4N4O
Molecular Weight504.57 g/mol
Exact Mass504.25
IUPAC Name2,2-difluoro-3-[(1R,3R)-1-[2-fluoro-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
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO
InChIInChI=1S/C27H32F4N4O/c1-17-11-22-20-5-2-3-6-24(20)33-25(22)26(35(17)15-27(30,31)16-36)21-8-7-18(12-23(21)29)32-19-13-34(14-19)10-4-9-28/h2-3,5-8,12,17,19,26,32-33,36H,4,9-11,13-16H2,1H3/t17-,26-/m1/s1
InChIKeyKRMPODQFMDXWMT-WGDIFIGCSA-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-[(1R,3R)-1-[2-fluoro-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-[(1R,3R)-1-[2-fluoro-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 153378597) is 2,2-difluoro-3-[(1R,3R)-1-[2-fluoro-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-[(1R,3R)-1-[2-fluoro-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-[(1R,3R)-1-[2-fluoro-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 C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO.
What is the InChIKey of 2,2-difluoro-3-[(1R,3R)-1-[2-fluoro-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 KRMPODQFMDXWMT-WGDIFIGCSA-N. The full InChI is InChI=1S/C27H32F4N4O/c1-17-11-22-20-5-2-3-6-24(20)33-25(22)26(35(17)15-27(30,31)16-36)21-8-7-18(12-23(21)29)32-19-13-34(14-19)10-4-9-28/h2-3,5-8,12,17,19,26,32-33,36H,4,9-11,13-16H2,1H3/t17-,26-/m1/s1.
What are the key properties of 2,2-difluoro-3-[(1R,3R)-1-[2-fluoro-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-[(1R,3R)-1-[2-fluoro-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-[(1R,3R)-1-[2-fluoro-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 153378597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).