3-fluoro-N-[2-[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridazin-3-yl]oxyethyl]propan-1-amine

C24H29F4N5O2 — CID 135277051

IUPAC3-fluoro-N-[2-[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridazin-3-yl]oxyethyl]propan-1-amine
SMILESCOc1nnc(OCCNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
InChIInChI=1S/C24H29F4N5O2/c1-15-12-17-16-6-3-4-7-19(16)30-21(17)22(33(15)14-24(26,27)28)18-13-20(31-32-23(18)34-2)35-11-10-29-9-5-8-25/h3-4,6-7,13,15,22,29-30H,5,8-12,14H2,1-2H3/t15-,22-/m1/s1
InChIKeyZYVTYEUBKQMHOG-IVZQSRNASA-N
MW495.52 g/mol
LogP4.19
Rot. Bonds10

About 3-fluoro-N-[2-[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridazin-3-yl]oxyethyl]propan-1-amine

3-fluoro-N-[2-[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridazin-3-yl]oxyethyl]propan-1-amine (PubChem CID 135277051) has the molecular formula C24H29F4N5O2 and a molecular weight of 495.52 g/mol. Its IUPAC name is 3-fluoro-N-[2-[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridazin-3-yl]oxyethyl]propan-1-amine.

Molecular Properties

Compound Name3-fluoro-N-[2-[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridazin-3-yl]oxyethyl]propan-1-amine
PubChem CID135277051
Molecular FormulaC24H29F4N5O2
Molecular Weight495.52 g/mol
Exact Mass495.23
IUPAC Name3-fluoro-N-[2-[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridazin-3-yl]oxyethyl]propan-1-amine
SMILESCOc1nnc(OCCNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
InChIInChI=1S/C24H29F4N5O2/c1-15-12-17-16-6-3-4-7-19(16)30-21(17)22(33(15)14-24(26,27)28)18-13-20(31-32-23(18)34-2)35-11-10-29-9-5-8-25/h3-4,6-7,13,15,22,29-30H,5,8-12,14H2,1-2H3/t15-,22-/m1/s1
InChIKeyZYVTYEUBKQMHOG-IVZQSRNASA-N
XLogP4.19
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-fluoro-N-[2-[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridazin-3-yl]oxyethyl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridazin-3-yl]oxyethyl]propan-1-amine?
The IUPAC name of 3-fluoro-N-[2-[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridazin-3-yl]oxyethyl]propan-1-amine (CID 135277051) is 3-fluoro-N-[2-[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridazin-3-yl]oxyethyl]propan-1-amine.
What is the SMILES notation for 3-fluoro-N-[2-[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridazin-3-yl]oxyethyl]propan-1-amine?
The canonical SMILES for 3-fluoro-N-[2-[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridazin-3-yl]oxyethyl]propan-1-amine is COc1nnc(OCCNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F.
What is the InChIKey of 3-fluoro-N-[2-[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridazin-3-yl]oxyethyl]propan-1-amine?
The InChIKey is ZYVTYEUBKQMHOG-IVZQSRNASA-N. The full InChI is InChI=1S/C24H29F4N5O2/c1-15-12-17-16-6-3-4-7-19(16)30-21(17)22(33(15)14-24(26,27)28)18-13-20(31-32-23(18)34-2)35-11-10-29-9-5-8-25/h3-4,6-7,13,15,22,29-30H,5,8-12,14H2,1-2H3/t15-,22-/m1/s1.
What are the key properties of 3-fluoro-N-[2-[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridazin-3-yl]oxyethyl]propan-1-amine?
3-fluoro-N-[2-[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridazin-3-yl]oxyethyl]propan-1-amine has a molecular weight of 495.52 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridazin-3-yl]oxyethyl]propan-1-amine is sourced from PubChem (CID 135277051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).