sodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-1-ide

C21H17Cl2F3N5Na — CID 58425428

IUPACsodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-1-ide
SMILESCn1nc(C(C)(C)C)c(Cl)c1-c1nc2nc(-c3ccccc3C(F)(F)F)cc(Cl)c2[n-]1.[Na+]
InChIInChI=1S/C21H17Cl2F3N5.Na/c1-20(2,3)17-14(23)16(31(4)30-17)19-28-15-12(22)9-13(27-18(15)29-19)10-7-5-6-8-11(10)21(24,25)26;/h5-9H,1-4H3;/q-1;+1
InChIKeyHMGQLJSMNFOJHM-UHFFFAOYSA-N
MW490.29 g/mol
LogP3.28
Rot. Bonds2

About sodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-1-ide

sodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-1-ide (PubChem CID 58425428) has the molecular formula C21H17Cl2F3N5Na and a molecular weight of 490.29 g/mol. Its IUPAC name is sodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-1-ide.

Molecular Properties

Compound Namesodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-1-ide
PubChem CID58425428
Molecular FormulaC21H17Cl2F3N5Na
Molecular Weight490.29 g/mol
Exact Mass489.07
IUPAC Namesodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-1-ide
SMILESCn1nc(C(C)(C)C)c(Cl)c1-c1nc2nc(-c3ccccc3C(F)(F)F)cc(Cl)c2[n-]1.[Na+]
InChIInChI=1S/C21H17Cl2F3N5.Na/c1-20(2,3)17-14(23)16(31(4)30-17)19-28-15-12(22)9-13(27-18(15)29-19)10-7-5-6-8-11(10)21(24,25)26;/h5-9H,1-4H3;/q-1;+1
InChIKeyHMGQLJSMNFOJHM-UHFFFAOYSA-N
XLogP3.28
TPSA57.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.29
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-1-ide?
The IUPAC name of sodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-1-ide (CID 58425428) is sodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-1-ide.
What is the SMILES notation for sodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-1-ide?
The canonical SMILES for sodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-1-ide is Cn1nc(C(C)(C)C)c(Cl)c1-c1nc2nc(-c3ccccc3C(F)(F)F)cc(Cl)c2[n-]1.[Na+].
What is the InChIKey of sodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-1-ide?
The InChIKey is HMGQLJSMNFOJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N5.Na/c1-20(2,3)17-14(23)16(31(4)30-17)19-28-15-12(22)9-13(27-18(15)29-19)10-7-5-6-8-11(10)21(24,25)26;/h5-9H,1-4H3;/q-1;+1.
What are the key properties of sodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-1-ide?
sodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-1-ide has a molecular weight of 490.29 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-1-ide is sourced from PubChem (CID 58425428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).