(2R)-3-[(1R,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-chloropropan-1-ol;3-[(1R,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-dimethylpropan-1-ol

C58H75ClF4N8O2 — CID 163685235

IUPAC(2R)-3-[(1R,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-chloropropan-1-ol;3-[(1R,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-dimethylpropan-1-ol
SMILESCCCCN1CC(Nc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)CO)c(F)c2)C1.CCCCN1CC(Nc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C[C@@H](Cl)CO)c(F)c2)C1
InChIInChI=1S/C30H40F2N4O.C28H35ClF2N4O/c1-5-6-11-35-15-21(16-35)33-20-13-24(31)27(25(32)14-20)29-28-23(22-9-7-8-10-26(22)34-28)12-19(2)36(29)17-30(3,4)18-37;1-3-4-9-34-14-20(15-34)32-19-11-23(30)26(24(31)12-19)28-27-22(21-7-5-6-8-25(21)33-27)10-17(2)35(28)13-18(29)16-36/h7-10,13-14,19,21,29,33-34,37H,5-6,11-12,15-18H2,1-4H3;5-8,11-12,17-18,20,28,32-33,36H,3-4,9-10,13-16H2,1-2H3/t19-,29-;17-,18-,28-/m11/s1
InChIKeyJOHQRLNORJAKIU-XLMIUJPRSA-N
MW1027.74 g/mol
LogP10.97
Rot. Bonds18

About (2R)-3-[(1R,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-chloropropan-1-ol;3-[(1R,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-dimethylpropan-1-ol

(2R)-3-[(1R,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-chloropropan-1-ol;3-[(1R,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-dimethylpropan-1-ol (PubChem CID 163685235) has the molecular formula C58H75ClF4N8O2 and a molecular weight of 1027.74 g/mol. Its IUPAC name is (2R)-3-[(1R,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-chloropropan-1-ol;3-[(1R,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-dimethylpropan-1-ol.

Molecular Properties

Compound Name(2R)-3-[(1R,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-chloropropan-1-ol;3-[(1R,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-dimethylpropan-1-ol
PubChem CID163685235
Molecular FormulaC58H75ClF4N8O2
Molecular Weight1027.74 g/mol
Exact Mass1026.56
IUPAC Name(2R)-3-[(1R,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-chloropropan-1-ol;3-[(1R,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-dimethylpropan-1-ol
SMILESCCCCN1CC(Nc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)CO)c(F)c2)C1.CCCCN1CC(Nc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C[C@@H](Cl)CO)c(F)c2)C1
InChIInChI=1S/C30H40F2N4O.C28H35ClF2N4O/c1-5-6-11-35-15-21(16-35)33-20-13-24(31)27(25(32)14-20)29-28-23(22-9-7-8-10-26(22)34-28)12-19(2)36(29)17-30(3,4)18-37;1-3-4-9-34-14-20(15-34)32-19-11-23(30)26(24(31)12-19)28-27-22(21-7-5-6-8-25(21)33-27)10-17(2)35(28)13-18(29)16-36/h7-10,13-14,19,21,29,33-34,37H,5-6,11-12,15-18H2,1-4H3;5-8,11-12,17-18,20,28,32-33,36H,3-4,9-10,13-16H2,1-2H3/t19-,29-;17-,18-,28-/m11/s1
InChIKeyJOHQRLNORJAKIU-XLMIUJPRSA-N
XLogP10.97
TPSA109.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.74
LogP ≤ 510.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-3-[(1R,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-chloropropan-1-ol;3-[(1R,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-dimethylpropan-1-ol with MolForge

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Related Compounds

3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloropropan-1-ol
CID 157252055
3-[(1R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoropropan-1-ol
CID 153178862
3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoropropan-1-ol
CID 153378692
3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;(2S)-3-[(1R,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-methylpropanoic acid;1-butyl-N-[3,5-difluoro-4-[(1S,3S)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine;1-butyl-N-[3,5-difluoro-4-[(1R,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine
CID 157063153
4-[3-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]azetidin-1-yl]butanenitrile
CID 164855412
3-[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-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
CID 160558844
N-[4-[(1R)-2-(2,2-difluoro-2-methoxyethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 166847914
bis(carbon dioxide);bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);bis((2R)-2,3-dihydroxypropanoic acid)
CID 158281951
(3S)-N-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 166849370
4-[(1S,3S)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylidenebutan-1-ol
CID 167072900
3-[(1S)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
CID 175591720
N-[3,5-difluoro-4-[(1S,3S)-7-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 134544786

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(1R,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-chloropropan-1-ol;3-[(1R,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-dimethylpropan-1-ol?
The IUPAC name of (2R)-3-[(1R,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-chloropropan-1-ol;3-[(1R,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-dimethylpropan-1-ol (CID 163685235) is (2R)-3-[(1R,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-chloropropan-1-ol;3-[(1R,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-dimethylpropan-1-ol.
What is the SMILES notation for (2R)-3-[(1R,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-chloropropan-1-ol;3-[(1R,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-dimethylpropan-1-ol?
The canonical SMILES for (2R)-3-[(1R,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-chloropropan-1-ol;3-[(1R,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-dimethylpropan-1-ol is CCCCN1CC(Nc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)CO)c(F)c2)C1.CCCCN1CC(Nc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C[C@@H](Cl)CO)c(F)c2)C1.
What is the InChIKey of (2R)-3-[(1R,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-chloropropan-1-ol;3-[(1R,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-dimethylpropan-1-ol?
The InChIKey is JOHQRLNORJAKIU-XLMIUJPRSA-N. The full InChI is InChI=1S/C30H40F2N4O.C28H35ClF2N4O/c1-5-6-11-35-15-21(16-35)33-20-13-24(31)27(25(32)14-20)29-28-23(22-9-7-8-10-26(22)34-28)12-19(2)36(29)17-30(3,4)18-37;1-3-4-9-34-14-20(15-34)32-19-11-23(30)26(24(31)12-19)28-27-22(21-7-5-6-8-25(21)33-27)10-17(2)35(28)13-18(29)16-36/h7-10,13-14,19,21,29,33-34,37H,5-6,11-12,15-18H2,1-4H3;5-8,11-12,17-18,20,28,32-33,36H,3-4,9-10,13-16H2,1-2H3/t19-,29-;17-,18-,28-/m11/s1.
What are the key properties of (2R)-3-[(1R,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-chloropropan-1-ol;3-[(1R,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-dimethylpropan-1-ol?
(2R)-3-[(1R,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-chloropropan-1-ol;3-[(1R,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-dimethylpropan-1-ol has a molecular weight of 1027.74 g/mol, XLogP of 10.97, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(1R,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-chloropropan-1-ol;3-[(1R,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-dimethylpropan-1-ol is sourced from PubChem (CID 163685235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).