(E)-1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid

C21H24F3N3O4S — CID 155861906

IUPAC(E)-1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(C(=O)/C=C/c2cccs2)Cc2ncn(CC3CC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O2S.C2HF3O2/c1-24-12-15-10-21(18(23)7-6-16-3-2-8-25-16)11-17-19(15)22(13-20-17)9-14-4-5-14;3-2(4,5)1(6)7/h2-3,6-8,13-15H,4-5,9-12H2,1H3;(H,6,7)/b7-6+;
InChIKeyNSKCABUEIZOOIA-UHDJGPCESA-N
MW471.50 g/mol
LogP3.77
Rot. Bonds6

About (E)-1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid

(E)-1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155861906) has the molecular formula C21H24F3N3O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is (E)-1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E)-1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid
PubChem CID155861906
Molecular FormulaC21H24F3N3O4S
Molecular Weight471.50 g/mol
Exact Mass471.14
IUPAC Name(E)-1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(C(=O)/C=C/c2cccs2)Cc2ncn(CC3CC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O2S.C2HF3O2/c1-24-12-15-10-21(18(23)7-6-16-3-2-8-25-16)11-17-19(15)22(13-20-17)9-14-4-5-14;3-2(4,5)1(6)7/h2-3,6-8,13-15H,4-5,9-12H2,1H3;(H,6,7)/b7-6+;
InChIKeyNSKCABUEIZOOIA-UHDJGPCESA-N
XLogP3.77
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (E)-1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid (CID 155861906) is (E)-1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E)-1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E)-1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid is COCC1CN(C(=O)/C=C/c2cccs2)Cc2ncn(CC3CC3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of (E)-1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is NSKCABUEIZOOIA-UHDJGPCESA-N. The full InChI is InChI=1S/C19H23N3O2S.C2HF3O2/c1-24-12-15-10-21(18(23)7-6-16-3-2-8-25-16)11-17-19(15)22(13-20-17)9-14-4-5-14;3-2(4,5)1(6)7/h2-3,6-8,13-15H,4-5,9-12H2,1H3;(H,6,7)/b7-6+;.
What are the key properties of (E)-1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid?
(E)-1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 471.50 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).