(2S)-3-[(1R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid

C27H30F3N3O3 — CID 121427694

IUPAC(2S)-3-[(1R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
SMILESC[C@@H](CN1CCc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(OC2CN(CCCF)C2)cc1F)C(=O)O
InChIInChI=1S/C27H30F3N3O3/c1-16(27(34)35)13-33-10-7-20-19-5-2-3-6-23(19)31-25(20)26(33)24-21(29)11-17(12-22(24)30)36-18-14-32(15-18)9-4-8-28/h2-3,5-6,11-12,16,18,26,31H,4,7-10,13-15H2,1H3,(H,34,35)/t16-,26+/m0/s1
InChIKeyQLZCLTJRRVMHLF-YHAMSUFESA-N
MW501.55 g/mol
LogP4.54
Rot. Bonds9

About (2S)-3-[(1R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid

(2S)-3-[(1R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid (PubChem CID 121427694) has the molecular formula C27H30F3N3O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is (2S)-3-[(1R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(1R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
PubChem CID121427694
Molecular FormulaC27H30F3N3O3
Molecular Weight501.55 g/mol
Exact Mass501.22
IUPAC Name(2S)-3-[(1R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
SMILESC[C@@H](CN1CCc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(OC2CN(CCCF)C2)cc1F)C(=O)O
InChIInChI=1S/C27H30F3N3O3/c1-16(27(34)35)13-33-10-7-20-19-5-2-3-6-23(19)31-25(20)26(33)24-21(29)11-17(12-22(24)30)36-18-14-32(15-18)9-4-8-28/h2-3,5-6,11-12,16,18,26,31H,4,7-10,13-15H2,1H3,(H,34,35)/t16-,26+/m0/s1
InChIKeyQLZCLTJRRVMHLF-YHAMSUFESA-N
XLogP4.54
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 54.54
H-Bond Donors ≤ 52
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 (2S)-3-[(1R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[(1R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid (CID 121427694) is (2S)-3-[(1R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[(1R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[(1R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid is C[C@@H](CN1CCc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(OC2CN(CCCF)C2)cc1F)C(=O)O.
What is the InChIKey of (2S)-3-[(1R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?
The InChIKey is QLZCLTJRRVMHLF-YHAMSUFESA-N. The full InChI is InChI=1S/C27H30F3N3O3/c1-16(27(34)35)13-33-10-7-20-19-5-2-3-6-23(19)31-25(20)26(33)24-21(29)11-17(12-22(24)30)36-18-14-32(15-18)9-4-8-28/h2-3,5-6,11-12,16,18,26,31H,4,7-10,13-15H2,1H3,(H,34,35)/t16-,26+/m0/s1.
What are the key properties of (2S)-3-[(1R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?
(2S)-3-[(1R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid has a molecular weight of 501.55 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(1R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 121427694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).