[3-[2-[(2-amino-3-pyridinyl)amino]-2-oxoethyl]-8-[(2,6-dichlorobenzoyl)amino]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl] methanesulfonate

C23H17Cl2F3N6O5S — CID 139797456

IUPAC[3-[2-[(2-amino-3-pyridinyl)amino]-2-oxoethyl]-8-[(2,6-dichlorobenzoyl)amino]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(NC(=O)c2c(Cl)cccc2Cl)c2nc(C(F)(F)F)c(CC(=O)Nc3cccnc3N)n12
InChIInChI=1S/C23H17Cl2F3N6O5S/c1-40(37,38)39-17-8-7-14(32-22(36)18-11(24)4-2-5-12(18)25)21-33-19(23(26,27)28)15(34(17)21)10-16(35)31-13-6-3-9-30-20(13)29/h2-9H,10H2,1H3,(H2,29,30)(H,31,35)(H,32,36)
InChIKeyJVZPNIUVZDFESU-UHFFFAOYSA-N
MW617.39 g/mol
LogP4.41
Rot. Bonds7

About [3-[2-[(2-amino-3-pyridinyl)amino]-2-oxoethyl]-8-[(2,6-dichlorobenzoyl)amino]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl] methanesulfonate

[3-[2-[(2-amino-3-pyridinyl)amino]-2-oxoethyl]-8-[(2,6-dichlorobenzoyl)amino]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl] methanesulfonate (PubChem CID 139797456) has the molecular formula C23H17Cl2F3N6O5S and a molecular weight of 617.39 g/mol. Its IUPAC name is [3-[2-[(2-amino-3-pyridinyl)amino]-2-oxoethyl]-8-[(2,6-dichlorobenzoyl)amino]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl] methanesulfonate.

Molecular Properties

Compound Name[3-[2-[(2-amino-3-pyridinyl)amino]-2-oxoethyl]-8-[(2,6-dichlorobenzoyl)amino]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl] methanesulfonate
PubChem CID139797456
Molecular FormulaC23H17Cl2F3N6O5S
Molecular Weight617.39 g/mol
Exact Mass616.03
IUPAC Name[3-[2-[(2-amino-3-pyridinyl)amino]-2-oxoethyl]-8-[(2,6-dichlorobenzoyl)amino]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(NC(=O)c2c(Cl)cccc2Cl)c2nc(C(F)(F)F)c(CC(=O)Nc3cccnc3N)n12
InChIInChI=1S/C23H17Cl2F3N6O5S/c1-40(37,38)39-17-8-7-14(32-22(36)18-11(24)4-2-5-12(18)25)21-33-19(23(26,27)28)15(34(17)21)10-16(35)31-13-6-3-9-30-20(13)29/h2-9H,10H2,1H3,(H2,29,30)(H,31,35)(H,32,36)
InChIKeyJVZPNIUVZDFESU-UHFFFAOYSA-N
XLogP4.41
TPSA157.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.39
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[(2-amino-3-pyridinyl)amino]-2-oxoethyl]-8-[(2,6-dichlorobenzoyl)amino]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl] methanesulfonate?
The IUPAC name of [3-[2-[(2-amino-3-pyridinyl)amino]-2-oxoethyl]-8-[(2,6-dichlorobenzoyl)amino]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl] methanesulfonate (CID 139797456) is [3-[2-[(2-amino-3-pyridinyl)amino]-2-oxoethyl]-8-[(2,6-dichlorobenzoyl)amino]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl] methanesulfonate.
What is the SMILES notation for [3-[2-[(2-amino-3-pyridinyl)amino]-2-oxoethyl]-8-[(2,6-dichlorobenzoyl)amino]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl] methanesulfonate?
The canonical SMILES for [3-[2-[(2-amino-3-pyridinyl)amino]-2-oxoethyl]-8-[(2,6-dichlorobenzoyl)amino]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl] methanesulfonate is CS(=O)(=O)Oc1ccc(NC(=O)c2c(Cl)cccc2Cl)c2nc(C(F)(F)F)c(CC(=O)Nc3cccnc3N)n12.
What is the InChIKey of [3-[2-[(2-amino-3-pyridinyl)amino]-2-oxoethyl]-8-[(2,6-dichlorobenzoyl)amino]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl] methanesulfonate?
The InChIKey is JVZPNIUVZDFESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F3N6O5S/c1-40(37,38)39-17-8-7-14(32-22(36)18-11(24)4-2-5-12(18)25)21-33-19(23(26,27)28)15(34(17)21)10-16(35)31-13-6-3-9-30-20(13)29/h2-9H,10H2,1H3,(H2,29,30)(H,31,35)(H,32,36).
What are the key properties of [3-[2-[(2-amino-3-pyridinyl)amino]-2-oxoethyl]-8-[(2,6-dichlorobenzoyl)amino]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl] methanesulfonate?
[3-[2-[(2-amino-3-pyridinyl)amino]-2-oxoethyl]-8-[(2,6-dichlorobenzoyl)amino]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl] methanesulfonate has a molecular weight of 617.39 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(2-amino-3-pyridinyl)amino]-2-oxoethyl]-8-[(2,6-dichlorobenzoyl)amino]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl] methanesulfonate is sourced from PubChem (CID 139797456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).