1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butan-1-one;2,2,2-trifluoroacetic acid

C18H26F3N3O4 — CID 155863952

IUPAC1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butan-1-one;2,2,2-trifluoroacetic acid
SMILESCCCC(=O)N1Cc2ncn(CC3CC3)c2C(COC)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O2.C2HF3O2/c1-3-4-15(20)18-8-13(10-21-2)16-14(9-18)17-11-19(16)7-12-5-6-12;3-2(4,5)1(6)7/h11-13H,3-10H2,1-2H3;(H,6,7)
InChIKeyLQFBCAYKDBUPNS-UHFFFAOYSA-N
MW405.42 g/mol
LogP2.80
Rot. Bonds6

About 1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butan-1-one;2,2,2-trifluoroacetic acid

1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155863952) has the molecular formula C18H26F3N3O4 and a molecular weight of 405.42 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155863952
Molecular FormulaC18H26F3N3O4
Molecular Weight405.42 g/mol
Exact Mass405.19
IUPAC Name1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butan-1-one;2,2,2-trifluoroacetic acid
SMILESCCCC(=O)N1Cc2ncn(CC3CC3)c2C(COC)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O2.C2HF3O2/c1-3-4-15(20)18-8-13(10-21-2)16-14(9-18)17-11-19(16)7-12-5-6-12;3-2(4,5)1(6)7/h11-13H,3-10H2,1-2H3;(H,6,7)
InChIKeyLQFBCAYKDBUPNS-UHFFFAOYSA-N
XLogP2.80
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[(7R)-1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-methoxyethanone
CID 97382934
(7S)-1-(cyclopropylmethyl)-7-(methoxymethyl)-N,N-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide
CID 97382943
[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155869043
1-(cyclopropylmethyl)-7-(methoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171688615
4-[[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 155824345
(7S)-1,5-bis(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 97382931
[(7S)-1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-(2-methylfuran-3-yl)methanone
CID 97368537
1-[(7R)-1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-pyridin-2-ylethanone
CID 97368598
1-(cyclopropylmethyl)-7-(ethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171686145
4-[[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 155832795
1-(cyclopropylmethyl)-7-(methoxymethyl)-5-pyrimidin-4-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 131651584
1-[(7S)-1-(cyclopropylmethyl)-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethanone
CID 97368635

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butan-1-one;2,2,2-trifluoroacetic acid (CID 155863952) is 1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butan-1-one;2,2,2-trifluoroacetic acid is CCCC(=O)N1Cc2ncn(CC3CC3)c2C(COC)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is LQFBCAYKDBUPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.C2HF3O2/c1-3-4-15(20)18-8-13(10-21-2)16-14(9-18)17-11-19(16)7-12-5-6-12;3-2(4,5)1(6)7/h11-13H,3-10H2,1-2H3;(H,6,7).
What are the key properties of 1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butan-1-one;2,2,2-trifluoroacetic acid?
1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 405.42 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).