3-fluoro-N-[2-[[5-methoxy-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine

C26H31F4N3O2 — CID 146685329

IUPAC3-fluoro-N-[2-[[5-methoxy-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine
SMILESCOc1ccc(OCCNCCCF)nc1[C@@H]1C2=C(C[C@@H](C)N1CC(F)(F)F)c1ccccc1C2
InChIInChI=1S/C26H31F4N3O2/c1-17-14-20-19-7-4-3-6-18(19)15-21(20)25(33(17)16-26(28,29)30)24-22(34-2)8-9-23(32-24)35-13-12-31-11-5-10-27/h3-4,6-9,17,25,31H,5,10-16H2,1-2H3/t17-,25+/m1/s1
InChIKeyPMUPWFKINDTXRL-NSYGIPOTSA-N
MW493.55 g/mol
LogP5.13
Rot. Bonds10

About 3-fluoro-N-[2-[[5-methoxy-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine

3-fluoro-N-[2-[[5-methoxy-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine (PubChem CID 146685329) has the molecular formula C26H31F4N3O2 and a molecular weight of 493.55 g/mol. Its IUPAC name is 3-fluoro-N-[2-[[5-methoxy-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine.

Molecular Properties

Compound Name3-fluoro-N-[2-[[5-methoxy-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine
PubChem CID146685329
Molecular FormulaC26H31F4N3O2
Molecular Weight493.55 g/mol
Exact Mass493.24
IUPAC Name3-fluoro-N-[2-[[5-methoxy-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine
SMILESCOc1ccc(OCCNCCCF)nc1[C@@H]1C2=C(C[C@@H](C)N1CC(F)(F)F)c1ccccc1C2
InChIInChI=1S/C26H31F4N3O2/c1-17-14-20-19-7-4-3-6-18(19)15-21(20)25(33(17)16-26(28,29)30)24-22(34-2)8-9-23(32-24)35-13-12-31-11-5-10-27/h3-4,6-9,17,25,31H,5,10-16H2,1-2H3/t17-,25+/m1/s1
InChIKeyPMUPWFKINDTXRL-NSYGIPOTSA-N
XLogP5.13
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-fluoro-N-[2-[[5-methoxy-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine with MolForge

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Related Compounds

US10149839, Example 5
CID 134199570
US10149839, Example 10
CID 134199572
US10221173, Example 10
CID 135277085
US10221173, Example 6
CID 135277092
US10221173, Example 33
CID 135277105
US10221173, Example 14
CID 135277137
US10221173, Example 20
CID 135343516
US10221173, Example 24
CID 135343569
US10221173, Example 73
CID 135277123
US10221173, Example 1
CID 135277187
US10221173, Example 16
CID 135277196
US10221173, Example 18
CID 135277197

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[[5-methoxy-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine?
The IUPAC name of 3-fluoro-N-[2-[[5-methoxy-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine (CID 146685329) is 3-fluoro-N-[2-[[5-methoxy-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine.
What is the SMILES notation for 3-fluoro-N-[2-[[5-methoxy-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine?
The canonical SMILES for 3-fluoro-N-[2-[[5-methoxy-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine is COc1ccc(OCCNCCCF)nc1[C@@H]1C2=C(C[C@@H](C)N1CC(F)(F)F)c1ccccc1C2.
What is the InChIKey of 3-fluoro-N-[2-[[5-methoxy-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine?
The InChIKey is PMUPWFKINDTXRL-NSYGIPOTSA-N. The full InChI is InChI=1S/C26H31F4N3O2/c1-17-14-20-19-7-4-3-6-18(19)15-21(20)25(33(17)16-26(28,29)30)24-22(34-2)8-9-23(32-24)35-13-12-31-11-5-10-27/h3-4,6-9,17,25,31H,5,10-16H2,1-2H3/t17-,25+/m1/s1.
What are the key properties of 3-fluoro-N-[2-[[5-methoxy-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine?
3-fluoro-N-[2-[[5-methoxy-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine has a molecular weight of 493.55 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[[5-methoxy-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine is sourced from PubChem (CID 146685329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).