3-[(1R,3R)-1-[2,6-difluoro-4-[(1-propylazetidin-3-yl)amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

C27H32F4N4O — CID 156851287

IUPAC3-[(1R,3R)-1-[2,6-difluoro-4-[(1-propylazetidin-3-yl)amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
SMILESCCCN1CC(Nc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1
InChIInChI=1S/C27H32F4N4O/c1-3-8-34-12-18(13-34)32-17-10-21(28)24(22(29)11-17)26-25-20(19-6-4-5-7-23(19)33-25)9-16(2)35(26)14-27(30,31)15-36/h4-7,10-11,16,18,26,32-33,36H,3,8-9,12-15H2,1-2H3/t16-,26-/m1/s1
InChIKeySZRZELMHJGHJHD-AKJBCIBTSA-N
MW504.57 g/mol
LogP4.92
Rot. Bonds8

About 3-[(1R,3R)-1-[2,6-difluoro-4-[(1-propylazetidin-3-yl)amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

3-[(1R,3R)-1-[2,6-difluoro-4-[(1-propylazetidin-3-yl)amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (PubChem CID 156851287) has the molecular formula C27H32F4N4O and a molecular weight of 504.57 g/mol. Its IUPAC name is 3-[(1R,3R)-1-[2,6-difluoro-4-[(1-propylazetidin-3-yl)amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(1R,3R)-1-[2,6-difluoro-4-[(1-propylazetidin-3-yl)amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
PubChem CID156851287
Molecular FormulaC27H32F4N4O
Molecular Weight504.57 g/mol
Exact Mass504.25
IUPAC Name3-[(1R,3R)-1-[2,6-difluoro-4-[(1-propylazetidin-3-yl)amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
SMILESCCCN1CC(Nc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1
InChIInChI=1S/C27H32F4N4O/c1-3-8-34-12-18(13-34)32-17-10-21(28)24(22(29)11-17)26-25-20(19-6-4-5-7-23(19)33-25)9-16(2)35(26)14-27(30,31)15-36/h4-7,10-11,16,18,26,32-33,36H,3,8-9,12-15H2,1-2H3/t16-,26-/m1/s1
InChIKeySZRZELMHJGHJHD-AKJBCIBTSA-N
XLogP4.92
TPSA54.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.92
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 3-[(1R,3R)-1-[2,6-difluoro-4-[(1-propylazetidin-3-yl)amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(1R,3R)-1-[2,6-difluoro-4-[(1-propylazetidin-3-yl)amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (CID 156851287) is 3-[(1R,3R)-1-[2,6-difluoro-4-[(1-propylazetidin-3-yl)amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(1R,3R)-1-[2,6-difluoro-4-[(1-propylazetidin-3-yl)amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(1R,3R)-1-[2,6-difluoro-4-[(1-propylazetidin-3-yl)amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is CCCN1CC(Nc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1.
What is the InChIKey of 3-[(1R,3R)-1-[2,6-difluoro-4-[(1-propylazetidin-3-yl)amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The InChIKey is SZRZELMHJGHJHD-AKJBCIBTSA-N. The full InChI is InChI=1S/C27H32F4N4O/c1-3-8-34-12-18(13-34)32-17-10-21(28)24(22(29)11-17)26-25-20(19-6-4-5-7-23(19)33-25)9-16(2)35(26)14-27(30,31)15-36/h4-7,10-11,16,18,26,32-33,36H,3,8-9,12-15H2,1-2H3/t16-,26-/m1/s1.
What are the key properties of 3-[(1R,3R)-1-[2,6-difluoro-4-[(1-propylazetidin-3-yl)amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
3-[(1R,3R)-1-[2,6-difluoro-4-[(1-propylazetidin-3-yl)amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol has a molecular weight of 504.57 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R)-1-[2,6-difluoro-4-[(1-propylazetidin-3-yl)amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 156851287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).