1-[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-[1-(3-fluoropropyl)azetidin-3-yl]ethanol

C45H52F5N3O2Si — CID 140825894

IUPAC1-[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-[1-(3-fluoropropyl)azetidin-3-yl]ethanol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(C(C)(O)C3CN(CCCF)C3)cc2F)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C45H52F5N3O2Si/c1-30-23-36-35-19-12-13-20-39(35)51-41(36)42(40-37(47)24-31(25-38(40)48)44(5,54)32-26-52(27-32)22-14-21-46)53(30)28-45(49,50)29-55-56(43(2,3)4,33-15-8-6-9-16-33)34-17-10-7-11-18-34/h6-13,15-20,24-25,30,32,42,51,54H,14,21-23,26-29H2,1-5H3/t30-,42-,44?/m1/s1
InChIKeyRBGRTUYGIMSABH-GZRDYPNOSA-N
MW790.01 g/mol
LogP8.49
Rot. Bonds13

About 1-[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-[1-(3-fluoropropyl)azetidin-3-yl]ethanol

1-[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-[1-(3-fluoropropyl)azetidin-3-yl]ethanol (PubChem CID 140825894) has the molecular formula C45H52F5N3O2Si and a molecular weight of 790.01 g/mol. Its IUPAC name is 1-[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-[1-(3-fluoropropyl)azetidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-[1-(3-fluoropropyl)azetidin-3-yl]ethanol
PubChem CID140825894
Molecular FormulaC45H52F5N3O2Si
Molecular Weight790.01 g/mol
Exact Mass789.37
IUPAC Name1-[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-[1-(3-fluoropropyl)azetidin-3-yl]ethanol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(C(C)(O)C3CN(CCCF)C3)cc2F)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C45H52F5N3O2Si/c1-30-23-36-35-19-12-13-20-39(35)51-41(36)42(40-37(47)24-31(25-38(40)48)44(5,54)32-26-52(27-32)22-14-21-46)53(30)28-45(49,50)29-55-56(43(2,3)4,33-15-8-6-9-16-33)34-17-10-7-11-18-34/h6-13,15-20,24-25,30,32,42,51,54H,14,21-23,26-29H2,1-5H3/t30-,42-,44?/m1/s1
InChIKeyRBGRTUYGIMSABH-GZRDYPNOSA-N
XLogP8.49
TPSA51.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.01
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-[1-(3-fluoropropyl)azetidin-3-yl]ethanol with MolForge

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Related Compounds

[3-[(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane
CID 157046211
3-[(1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
CID 121410816
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
(3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 166691707
[3-[(1S,3R)-1-[5-(azetidin-3-ylmethyl)-1,3-thiazol-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane
CID 170950876
[3-[(1S,3R)-1-[4-(azetidin-3-yloxy)-1,3-thiazol-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane
CID 170950792
(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
(3S,4S)-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]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 169318006
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)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410862
N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine
CID 134192607
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-[1-(3-fluoropropyl)azetidin-3-yl]ethanol?
The IUPAC name of 1-[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-[1-(3-fluoropropyl)azetidin-3-yl]ethanol (CID 140825894) is 1-[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-[1-(3-fluoropropyl)azetidin-3-yl]ethanol.
What is the SMILES notation for 1-[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-[1-(3-fluoropropyl)azetidin-3-yl]ethanol?
The canonical SMILES for 1-[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-[1-(3-fluoropropyl)azetidin-3-yl]ethanol is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(C(C)(O)C3CN(CCCF)C3)cc2F)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-[1-(3-fluoropropyl)azetidin-3-yl]ethanol?
The InChIKey is RBGRTUYGIMSABH-GZRDYPNOSA-N. The full InChI is InChI=1S/C45H52F5N3O2Si/c1-30-23-36-35-19-12-13-20-39(35)51-41(36)42(40-37(47)24-31(25-38(40)48)44(5,54)32-26-52(27-32)22-14-21-46)53(30)28-45(49,50)29-55-56(43(2,3)4,33-15-8-6-9-16-33)34-17-10-7-11-18-34/h6-13,15-20,24-25,30,32,42,51,54H,14,21-23,26-29H2,1-5H3/t30-,42-,44?/m1/s1.
What are the key properties of 1-[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-[1-(3-fluoropropyl)azetidin-3-yl]ethanol?
1-[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-[1-(3-fluoropropyl)azetidin-3-yl]ethanol has a molecular weight of 790.01 g/mol, XLogP of 8.49, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-[1-(3-fluoropropyl)azetidin-3-yl]ethanol is sourced from PubChem (CID 140825894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).