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

C29H35F3N4O — CID 167072900

IUPAC4-[(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
SMILESC=C(CO)CCN1[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2[nH]c3ccccc3c2C[C@@H]1C
InChIInChI=1S/C29H35F3N4O/c1-18(17-37)8-11-36-19(2)12-23-22-6-3-4-7-26(22)34-28(23)29(36)27-24(31)13-20(14-25(27)32)33-21-15-35(16-21)10-5-9-30/h3-4,6-7,13-14,19,21,29,33-34,37H,1,5,8-12,15-17H2,2H3/t19-,29-/m0/s1
InChIKeyZBMQTKLWMYOPOR-SLQAJWMNSA-N
MW512.62 g/mol
LogP5.18
Rot. Bonds10

About 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

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 (PubChem CID 167072900) has the molecular formula C29H35F3N4O and a molecular weight of 512.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID167072900
Molecular FormulaC29H35F3N4O
Molecular Weight512.62 g/mol
Exact Mass512.28
IUPAC Name4-[(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
SMILESC=C(CO)CCN1[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2[nH]c3ccccc3c2C[C@@H]1C
InChIInChI=1S/C29H35F3N4O/c1-18(17-37)8-11-36-19(2)12-23-22-6-3-4-7-26(22)34-28(23)29(36)27-24(31)13-20(14-25(27)32)33-21-15-35(16-21)10-5-9-30/h3-4,6-7,13-14,19,21,29,33-34,37H,1,5,8-12,15-17H2,2H3/t19-,29-/m0/s1
InChIKeyZBMQTKLWMYOPOR-SLQAJWMNSA-N
XLogP5.18
TPSA54.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
(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
N-[4-[(1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 167141782
(3S)-N-[4-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 167072874
(1R)-1-[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]-1-bicyclo[1.1.1]pentanyl]ethanol
CID 164561488
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
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
(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-ol
CID 156894836
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CO)CCN1[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2[nH]c3ccccc3c2C[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is ZBMQTKLWMYOPOR-SLQAJWMNSA-N. The full InChI is InChI=1S/C29H35F3N4O/c1-18(17-37)8-11-36-19(2)12-23-22-6-3-4-7-26(22)34-28(23)29(36)27-24(31)13-20(14-25(27)32)33-21-15-35(16-21)10-5-9-30/h3-4,6-7,13-14,19,21,29,33-34,37H,1,5,8-12,15-17H2,2H3/t19-,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 512.62 g/mol, XLogP of 5.18, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167072900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).