7-(cyclopropylmethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C21H25F6N3O5S — CID 155834905

IUPAC7-(cyclopropylmethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cnc2c1C(COCC1CC1)CN(Cc1cccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3OS.2C2HF3O2/c1-19-12-18-16-9-20(8-15-3-2-6-22-15)7-14(17(16)19)11-21-10-13-4-5-13;2*3-2(4,5)1(6)7/h2-3,6,12-14H,4-5,7-11H2,1H3;2*(H,6,7)
InChIKeyZHJYWDALCUPDFO-UHFFFAOYSA-N
MW545.50 g/mol
LogP4.27
Rot. Bonds6

About 7-(cyclopropylmethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)

7-(cyclopropylmethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155834905) has the molecular formula C21H25F6N3O5S and a molecular weight of 545.50 g/mol. Its IUPAC name is 7-(cyclopropylmethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(cyclopropylmethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155834905
Molecular FormulaC21H25F6N3O5S
Molecular Weight545.50 g/mol
Exact Mass545.14
IUPAC Name7-(cyclopropylmethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cnc2c1C(COCC1CC1)CN(Cc1cccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3OS.2C2HF3O2/c1-19-12-18-16-9-20(8-15-3-2-6-22-15)7-14(17(16)19)11-21-10-13-4-5-13;2*3-2(4,5)1(6)7/h2-3,6,12-14H,4-5,7-11H2,1H3;2*(H,6,7)
InChIKeyZHJYWDALCUPDFO-UHFFFAOYSA-N
XLogP4.27
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.50
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(cyclopropylmethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155834905) is 7-(cyclopropylmethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(cyclopropylmethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(cyclopropylmethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is Cn1cnc2c1C(COCC1CC1)CN(Cc1cccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(cyclopropylmethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZHJYWDALCUPDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS.2C2HF3O2/c1-19-12-18-16-9-20(8-15-3-2-6-22-15)7-14(17(16)19)11-21-10-13-4-5-13;2*3-2(4,5)1(6)7/h2-3,6,12-14H,4-5,7-11H2,1H3;2*(H,6,7).
What are the key properties of 7-(cyclopropylmethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
7-(cyclopropylmethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 545.50 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155834905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).