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

C28H34F4N4O — CID 134544770

IUPAC3-[(3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
SMILESCCCCN1CC(Nc2cc(F)c(C3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1
InChIInChI=1S/C28H34F4N4O/c1-3-4-9-35-13-19(14-35)33-18-11-22(29)25(23(30)12-18)27-26-21(20-7-5-6-8-24(20)34-26)10-17(2)36(27)15-28(31,32)16-37/h5-8,11-12,17,19,27,33-34,37H,3-4,9-10,13-16H2,1-2H3/t17-,27?/m1/s1
InChIKeyAACQUKSAZBPAQQ-MOJDWNGGSA-N
MW518.60 g/mol
LogP5.31
Rot. Bonds9

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

3-[(3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (PubChem CID 134544770) has the molecular formula C28H34F4N4O and a molecular weight of 518.60 g/mol. Its IUPAC name is 3-[(3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
PubChem CID134544770
Molecular FormulaC28H34F4N4O
Molecular Weight518.60 g/mol
Exact Mass518.27
IUPAC Name3-[(3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
SMILESCCCCN1CC(Nc2cc(F)c(C3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1
InChIInChI=1S/C28H34F4N4O/c1-3-4-9-35-13-19(14-35)33-18-11-22(29)25(23(30)12-18)27-26-21(20-7-5-6-8-24(20)34-26)10-17(2)36(27)15-28(31,32)16-37/h5-8,11-12,17,19,27,33-34,37H,3-4,9-10,13-16H2,1-2H3/t17-,27?/m1/s1
InChIKeyAACQUKSAZBPAQQ-MOJDWNGGSA-N
XLogP5.31
TPSA54.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (CID 134544770) is 3-[(3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-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-[(3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is CCCCN1CC(Nc2cc(F)c(C3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1.
What is the InChIKey of 3-[(3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The InChIKey is AACQUKSAZBPAQQ-MOJDWNGGSA-N. The full InChI is InChI=1S/C28H34F4N4O/c1-3-4-9-35-13-19(14-35)33-18-11-22(29)25(23(30)12-18)27-26-21(20-7-5-6-8-24(20)34-26)10-17(2)36(27)15-28(31,32)16-37/h5-8,11-12,17,19,27,33-34,37H,3-4,9-10,13-16H2,1-2H3/t17-,27?/m1/s1.
What are the key properties of 3-[(3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
3-[(3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol has a molecular weight of 518.60 g/mol, XLogP of 5.31, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 134544770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).