ethane;1-[4-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one

C29H41FN4O — CID 90986723

IUPACethane;1-[4-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one
SMILESCC.CC.Cc1cccc(CN(C)CCC(=O)N2CCc3[nH]cnc3C2Cc2cccc(F)c2)c1
InChIInChI=1S/C25H29FN4O.2C2H6/c1-18-5-3-7-20(13-18)16-29(2)11-10-24(31)30-12-9-22-25(28-17-27-22)23(30)15-19-6-4-8-21(26)14-19;2*1-2/h3-8,13-14,17,23H,9-12,15-16H2,1-2H3,(H,27,28);2*1-2H3
InChIKeyZVDBKNXMOXOSSK-UHFFFAOYSA-N
MW480.67 g/mol
LogP6.10
Rot. Bonds7

About ethane;1-[4-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one

ethane;1-[4-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one (PubChem CID 90986723) has the molecular formula C29H41FN4O and a molecular weight of 480.67 g/mol. Its IUPAC name is ethane;1-[4-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one.

Molecular Properties

Compound Nameethane;1-[4-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one
PubChem CID90986723
Molecular FormulaC29H41FN4O
Molecular Weight480.67 g/mol
Exact Mass480.33
IUPAC Nameethane;1-[4-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one
SMILESCC.CC.Cc1cccc(CN(C)CCC(=O)N2CCc3[nH]cnc3C2Cc2cccc(F)c2)c1
InChIInChI=1S/C25H29FN4O.2C2H6/c1-18-5-3-7-20(13-18)16-29(2)11-10-24(31)30-12-9-22-25(28-17-27-22)23(30)15-19-6-4-8-21(26)14-19;2*1-2/h3-8,13-14,17,23H,9-12,15-16H2,1-2H3,(H,27,28);2*1-2H3
InChIKeyZVDBKNXMOXOSSK-UHFFFAOYSA-N
XLogP6.10
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.67
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one?
The IUPAC name of ethane;1-[4-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one (CID 90986723) is ethane;1-[4-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one.
What is the SMILES notation for ethane;1-[4-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one?
The canonical SMILES for ethane;1-[4-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one is CC.CC.Cc1cccc(CN(C)CCC(=O)N2CCc3[nH]cnc3C2Cc2cccc(F)c2)c1.
What is the InChIKey of ethane;1-[4-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one?
The InChIKey is ZVDBKNXMOXOSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O.2C2H6/c1-18-5-3-7-20(13-18)16-29(2)11-10-24(31)30-12-9-22-25(28-17-27-22)23(30)15-19-6-4-8-21(26)14-19;2*1-2/h3-8,13-14,17,23H,9-12,15-16H2,1-2H3,(H,27,28);2*1-2H3.
What are the key properties of ethane;1-[4-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one?
ethane;1-[4-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one has a molecular weight of 480.67 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one is sourced from PubChem (CID 90986723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).