3-fluoro-N-[2-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]propan-1-amine

C25H33F2N5O — CID 134199679

IUPAC3-fluoro-N-[2-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]propan-1-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(OCCNCCCF)cn2)N1CC(C)(C)F
InChIInChI=1S/C25H33F2N5O/c1-17-13-19-18-7-4-5-8-20(18)31-23(19)24(32(17)16-25(2,3)27)21-14-30-22(15-29-21)33-12-11-28-10-6-9-26/h4-5,7-8,14-15,17,24,28,31H,6,9-13,16H2,1-3H3/t17-,24-/m1/s1
InChIKeyUAQSDLXOGGADPH-MZNJEOGPSA-N
MW457.57 g/mol
LogP4.37
Rot. Bonds10

About 3-fluoro-N-[2-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]propan-1-amine

3-fluoro-N-[2-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]propan-1-amine (PubChem CID 134199679) has the molecular formula C25H33F2N5O and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-fluoro-N-[2-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]propan-1-amine.

Molecular Properties

Compound Name3-fluoro-N-[2-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]propan-1-amine
PubChem CID134199679
Molecular FormulaC25H33F2N5O
Molecular Weight457.57 g/mol
Exact Mass457.27
IUPAC Name3-fluoro-N-[2-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]propan-1-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(OCCNCCCF)cn2)N1CC(C)(C)F
InChIInChI=1S/C25H33F2N5O/c1-17-13-19-18-7-4-5-8-20(18)31-23(19)24(32(17)16-25(2,3)27)21-14-30-22(15-29-21)33-12-11-28-10-6-9-26/h4-5,7-8,14-15,17,24,28,31H,6,9-13,16H2,1-3H3/t17-,24-/m1/s1
InChIKeyUAQSDLXOGGADPH-MZNJEOGPSA-N
XLogP4.37
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]propan-1-amine?
The IUPAC name of 3-fluoro-N-[2-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]propan-1-amine (CID 134199679) is 3-fluoro-N-[2-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]propan-1-amine.
What is the SMILES notation for 3-fluoro-N-[2-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]propan-1-amine?
The canonical SMILES for 3-fluoro-N-[2-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]propan-1-amine is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(OCCNCCCF)cn2)N1CC(C)(C)F.
What is the InChIKey of 3-fluoro-N-[2-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]propan-1-amine?
The InChIKey is UAQSDLXOGGADPH-MZNJEOGPSA-N. The full InChI is InChI=1S/C25H33F2N5O/c1-17-13-19-18-7-4-5-8-20(18)31-23(19)24(32(17)16-25(2,3)27)21-14-30-22(15-29-21)33-12-11-28-10-6-9-26/h4-5,7-8,14-15,17,24,28,31H,6,9-13,16H2,1-3H3/t17-,24-/m1/s1.
What are the key properties of 3-fluoro-N-[2-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]propan-1-amine?
3-fluoro-N-[2-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]propan-1-amine has a molecular weight of 457.57 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]propan-1-amine is sourced from PubChem (CID 134199679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).