7-(2-ethylanilino)-2-(1H-imidazol-5-yl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-(2-ethylanilino)-2-(4-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)

C44H40F6N12O8S — CID 173154182

IUPAC7-(2-ethylanilino)-2-(1H-imidazol-5-yl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-(2-ethylanilino)-2-(4-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1ccccc1Nc1c(C(N)=O)cnc2nc(-c3ccc(S(C)(=O)=O)cc3)[nH]c12.CCc1ccccc1Nc1c(C(N)=O)cnc2nc(-c3cnc[nH]3)[nH]c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N5O3S.C18H17N7O.2C2HF3O2/c1-3-13-6-4-5-7-17(13)25-18-16(20(23)28)12-24-22-19(18)26-21(27-22)14-8-10-15(11-9-14)31(2,29)30;1-2-10-5-3-4-6-12(10)23-14-11(16(19)26)7-21-18-15(14)24-17(25-18)13-8-20-9-22-13;2*3-2(4,5)1(6)7/h4-12H,3H2,1-2H3,(H2,23,28)(H2,24,25,26,27);3-9H,2H2,1H3,(H2,19,26)(H,20,22)(H2,21,23,24,25);2*(H,6,7)
InChIKeyDXPNDJBSZKTCST-UHFFFAOYSA-N
MW1010.93 g/mol
LogP7.45
Rot. Bonds11

About 7-(2-ethylanilino)-2-(1H-imidazol-5-yl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-(2-ethylanilino)-2-(4-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)

7-(2-ethylanilino)-2-(1H-imidazol-5-yl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-(2-ethylanilino)-2-(4-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 173154182) has the molecular formula C44H40F6N12O8S and a molecular weight of 1010.93 g/mol. Its IUPAC name is 7-(2-ethylanilino)-2-(1H-imidazol-5-yl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-(2-ethylanilino)-2-(4-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(2-ethylanilino)-2-(1H-imidazol-5-yl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-(2-ethylanilino)-2-(4-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID173154182
Molecular FormulaC44H40F6N12O8S
Molecular Weight1010.93 g/mol
Exact Mass1010.27
IUPAC Name7-(2-ethylanilino)-2-(1H-imidazol-5-yl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-(2-ethylanilino)-2-(4-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1ccccc1Nc1c(C(N)=O)cnc2nc(-c3ccc(S(C)(=O)=O)cc3)[nH]c12.CCc1ccccc1Nc1c(C(N)=O)cnc2nc(-c3cnc[nH]3)[nH]c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N5O3S.C18H17N7O.2C2HF3O2/c1-3-13-6-4-5-7-17(13)25-18-16(20(23)28)12-24-22-19(18)26-21(27-22)14-8-10-15(11-9-14)31(2,29)30;1-2-10-5-3-4-6-12(10)23-14-11(16(19)26)7-21-18-15(14)24-17(25-18)13-8-20-9-22-13;2*3-2(4,5)1(6)7/h4-12H,3H2,1-2H3,(H2,23,28)(H2,24,25,26,27);3-9H,2H2,1H3,(H2,19,26)(H,20,22)(H2,21,23,24,25);2*(H,6,7)
InChIKeyDXPNDJBSZKTCST-UHFFFAOYSA-N
XLogP7.45
TPSA330.80 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001010.93
LogP ≤ 57.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze 7-(2-ethylanilino)-2-(1H-imidazol-5-yl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-(2-ethylanilino)-2-(4-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-ethylanilino)-2-(1H-imidazol-5-yl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-(2-ethylanilino)-2-(4-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(2-ethylanilino)-2-(1H-imidazol-5-yl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-(2-ethylanilino)-2-(4-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 173154182) is 7-(2-ethylanilino)-2-(1H-imidazol-5-yl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-(2-ethylanilino)-2-(4-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(2-ethylanilino)-2-(1H-imidazol-5-yl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-(2-ethylanilino)-2-(4-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(2-ethylanilino)-2-(1H-imidazol-5-yl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-(2-ethylanilino)-2-(4-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCc1ccccc1Nc1c(C(N)=O)cnc2nc(-c3ccc(S(C)(=O)=O)cc3)[nH]c12.CCc1ccccc1Nc1c(C(N)=O)cnc2nc(-c3cnc[nH]3)[nH]c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(2-ethylanilino)-2-(1H-imidazol-5-yl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-(2-ethylanilino)-2-(4-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DXPNDJBSZKTCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S.C18H17N7O.2C2HF3O2/c1-3-13-6-4-5-7-17(13)25-18-16(20(23)28)12-24-22-19(18)26-21(27-22)14-8-10-15(11-9-14)31(2,29)30;1-2-10-5-3-4-6-12(10)23-14-11(16(19)26)7-21-18-15(14)24-17(25-18)13-8-20-9-22-13;2*3-2(4,5)1(6)7/h4-12H,3H2,1-2H3,(H2,23,28)(H2,24,25,26,27);3-9H,2H2,1H3,(H2,19,26)(H,20,22)(H2,21,23,24,25);2*(H,6,7).
What are the key properties of 7-(2-ethylanilino)-2-(1H-imidazol-5-yl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-(2-ethylanilino)-2-(4-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
7-(2-ethylanilino)-2-(1H-imidazol-5-yl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-(2-ethylanilino)-2-(4-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1010.93 g/mol, XLogP of 7.45, 11 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethylanilino)-2-(1H-imidazol-5-yl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-(2-ethylanilino)-2-(4-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173154182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).