2,6-dichloro-N-[3-hydroxy-5-(pyridin-4-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]benzamide;dihydrochloride

C21H15Cl4F3N4O2 — CID 139797442

IUPAC2,6-dichloro-N-[3-hydroxy-5-(pyridin-4-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]benzamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1ccc(Cc2ccncc2)n2c(O)c(C(F)(F)F)nc12)c1c(Cl)cccc1Cl
InChIInChI=1S/C21H13Cl2F3N4O2.2ClH/c22-13-2-1-3-14(23)16(13)19(31)28-15-5-4-12(10-11-6-8-27-9-7-11)30-18(15)29-17(20(30)32)21(24,25)26;;/h1-9,32H,10H2,(H,28,31);2*1H
InChIKeyKGQJTNVLVSROPJ-UHFFFAOYSA-N
MW554.18 g/mol
LogP6.45
Rot. Bonds4

About 2,6-dichloro-N-[3-hydroxy-5-(pyridin-4-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]benzamide;dihydrochloride

2,6-dichloro-N-[3-hydroxy-5-(pyridin-4-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]benzamide;dihydrochloride (PubChem CID 139797442) has the molecular formula C21H15Cl4F3N4O2 and a molecular weight of 554.18 g/mol. Its IUPAC name is 2,6-dichloro-N-[3-hydroxy-5-(pyridin-4-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]benzamide;dihydrochloride.

Molecular Properties

Compound Name2,6-dichloro-N-[3-hydroxy-5-(pyridin-4-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]benzamide;dihydrochloride
PubChem CID139797442
Molecular FormulaC21H15Cl4F3N4O2
Molecular Weight554.18 g/mol
Exact Mass551.99
IUPAC Name2,6-dichloro-N-[3-hydroxy-5-(pyridin-4-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]benzamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1ccc(Cc2ccncc2)n2c(O)c(C(F)(F)F)nc12)c1c(Cl)cccc1Cl
InChIInChI=1S/C21H13Cl2F3N4O2.2ClH/c22-13-2-1-3-14(23)16(13)19(31)28-15-5-4-12(10-11-6-8-27-9-7-11)30-18(15)29-17(20(30)32)21(24,25)26;;/h1-9,32H,10H2,(H,28,31);2*1H
InChIKeyKGQJTNVLVSROPJ-UHFFFAOYSA-N
XLogP6.45
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.18
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[3-hydroxy-5-(pyridin-4-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]benzamide;dihydrochloride?
The IUPAC name of 2,6-dichloro-N-[3-hydroxy-5-(pyridin-4-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]benzamide;dihydrochloride (CID 139797442) is 2,6-dichloro-N-[3-hydroxy-5-(pyridin-4-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]benzamide;dihydrochloride.
What is the SMILES notation for 2,6-dichloro-N-[3-hydroxy-5-(pyridin-4-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]benzamide;dihydrochloride?
The canonical SMILES for 2,6-dichloro-N-[3-hydroxy-5-(pyridin-4-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]benzamide;dihydrochloride is Cl.Cl.O=C(Nc1ccc(Cc2ccncc2)n2c(O)c(C(F)(F)F)nc12)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-[3-hydroxy-5-(pyridin-4-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]benzamide;dihydrochloride?
The InChIKey is KGQJTNVLVSROPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N4O2.2ClH/c22-13-2-1-3-14(23)16(13)19(31)28-15-5-4-12(10-11-6-8-27-9-7-11)30-18(15)29-17(20(30)32)21(24,25)26;;/h1-9,32H,10H2,(H,28,31);2*1H.
What are the key properties of 2,6-dichloro-N-[3-hydroxy-5-(pyridin-4-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]benzamide;dihydrochloride?
2,6-dichloro-N-[3-hydroxy-5-(pyridin-4-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]benzamide;dihydrochloride has a molecular weight of 554.18 g/mol, XLogP of 6.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[3-hydroxy-5-(pyridin-4-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]benzamide;dihydrochloride is sourced from PubChem (CID 139797442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).