acetic acid;2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine

C29H37F5N4O3 — CID 153378637

IUPACacetic acid;2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine
SMILESCC(=O)O.C[C@@H]1Cc2c([nH]c3ccccc23)CN1CC(F)(F)CO.FCCCN1CC(Nc2cc(F)cc(F)c2)C1
InChIInChI=1S/C15H18F2N2O.C12H15F3N2.C2H4O2/c1-10-6-12-11-4-2-3-5-13(11)18-14(12)7-19(10)8-15(16,17)9-20;13-2-1-3-17-7-12(8-17)16-11-5-9(14)4-10(15)6-11;1-2(3)4/h2-5,10,18,20H,6-9H2,1H3;4-6,12,16H,1-3,7-8H2;1H3,(H,3,4)/t10-;;/m1../s1
InChIKeyIRBDQWILQKIADU-YQFADDPSSA-N
MW584.63 g/mol
LogP5.05
Rot. Bonds8

About acetic acid;2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine

acetic acid;2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine (PubChem CID 153378637) has the molecular formula C29H37F5N4O3 and a molecular weight of 584.63 g/mol. Its IUPAC name is acetic acid;2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine.

Molecular Properties

Compound Nameacetic acid;2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine
PubChem CID153378637
Molecular FormulaC29H37F5N4O3
Molecular Weight584.63 g/mol
Exact Mass584.28
IUPAC Nameacetic acid;2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine
SMILESCC(=O)O.C[C@@H]1Cc2c([nH]c3ccccc23)CN1CC(F)(F)CO.FCCCN1CC(Nc2cc(F)cc(F)c2)C1
InChIInChI=1S/C15H18F2N2O.C12H15F3N2.C2H4O2/c1-10-6-12-11-4-2-3-5-13(11)18-14(12)7-19(10)8-15(16,17)9-20;13-2-1-3-17-7-12(8-17)16-11-5-9(14)4-10(15)6-11;1-2(3)4/h2-5,10,18,20H,6-9H2,1H3;4-6,12,16H,1-3,7-8H2;1H3,(H,3,4)/t10-;;/m1../s1
InChIKeyIRBDQWILQKIADU-YQFADDPSSA-N
XLogP5.05
TPSA91.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.63
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetic acid;2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine?
The IUPAC name of acetic acid;2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine (CID 153378637) is acetic acid;2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine.
What is the SMILES notation for acetic acid;2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine?
The canonical SMILES for acetic acid;2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine is CC(=O)O.C[C@@H]1Cc2c([nH]c3ccccc23)CN1CC(F)(F)CO.FCCCN1CC(Nc2cc(F)cc(F)c2)C1.
What is the InChIKey of acetic acid;2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine?
The InChIKey is IRBDQWILQKIADU-YQFADDPSSA-N. The full InChI is InChI=1S/C15H18F2N2O.C12H15F3N2.C2H4O2/c1-10-6-12-11-4-2-3-5-13(11)18-14(12)7-19(10)8-15(16,17)9-20;13-2-1-3-17-7-12(8-17)16-11-5-9(14)4-10(15)6-11;1-2(3)4/h2-5,10,18,20H,6-9H2,1H3;4-6,12,16H,1-3,7-8H2;1H3,(H,3,4)/t10-;;/m1../s1.
What are the key properties of acetic acid;2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine?
acetic acid;2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine has a molecular weight of 584.63 g/mol, XLogP of 5.05, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine is sourced from PubChem (CID 153378637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).