2-[[3-methyl-4-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)

C24H24F9N5O7S — CID 118747091

IUPAC2-[[3-methyl-4-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
SMILESCn1cnc2c1C(COCc1cccnc1)N(Cc1nccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5OS.3C2HF3O2/c1-22-13-21-15-4-7-23(10-17-20-6-8-25-17)16(18(15)22)12-24-11-14-3-2-5-19-9-14;3*3-2(4,5)1(6)7/h2-3,5-6,8-9,13,16H,4,7,10-12H2,1H3;3*(H,6,7)
InChIKeyHKFUXQALYNTEFT-UHFFFAOYSA-N
MW697.53 g/mol
LogP4.49
Rot. Bonds6

About 2-[[3-methyl-4-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)

2-[[3-methyl-4-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747091) has the molecular formula C24H24F9N5O7S and a molecular weight of 697.53 g/mol. Its IUPAC name is 2-[[3-methyl-4-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[3-methyl-4-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747091
Molecular FormulaC24H24F9N5O7S
Molecular Weight697.53 g/mol
Exact Mass697.13
IUPAC Name2-[[3-methyl-4-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
SMILESCn1cnc2c1C(COCc1cccnc1)N(Cc1nccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5OS.3C2HF3O2/c1-22-13-21-15-4-7-23(10-17-20-6-8-25-17)16(18(15)22)12-24-11-14-3-2-5-19-9-14;3*3-2(4,5)1(6)7/h2-3,5-6,8-9,13,16H,4,7,10-12H2,1H3;3*(H,6,7)
InChIKeyHKFUXQALYNTEFT-UHFFFAOYSA-N
XLogP4.49
TPSA167.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.53
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[[3-methyl-4-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[3-methyl-4-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) (CID 118747091) is 2-[[3-methyl-4-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[3-methyl-4-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[3-methyl-4-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) is Cn1cnc2c1C(COCc1cccnc1)N(Cc1nccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[3-methyl-4-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is HKFUXQALYNTEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS.3C2HF3O2/c1-22-13-21-15-4-7-23(10-17-20-6-8-25-17)16(18(15)22)12-24-11-14-3-2-5-19-9-14;3*3-2(4,5)1(6)7/h2-3,5-6,8-9,13,16H,4,7,10-12H2,1H3;3*(H,6,7).
What are the key properties of 2-[[3-methyl-4-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?
2-[[3-methyl-4-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 697.53 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).