3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propylcarbamic acid;2,2,2-trifluoroacetic acid

C22H20ClF5N4O6 — CID 90114047

IUPAC3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc2c(OCc3c(F)cccc3F)cc(Cl)cn2c1C(=O)NCCCNC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19ClF2N4O4.C2HF3O2/c1-11-17(19(28)24-6-3-7-25-20(29)30)27-9-12(21)8-16(18(27)26-11)31-10-13-14(22)4-2-5-15(13)23;3-2(4,5)1(6)7/h2,4-5,8-9,25H,3,6-7,10H2,1H3,(H,24,28)(H,29,30);(H,6,7)
InChIKeyGXMYRRYXJFLVSL-UHFFFAOYSA-N
MW566.87 g/mol
LogP4.17
Rot. Bonds8

About 3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propylcarbamic acid;2,2,2-trifluoroacetic acid

3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propylcarbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 90114047) has the molecular formula C22H20ClF5N4O6 and a molecular weight of 566.87 g/mol. Its IUPAC name is 3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propylcarbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propylcarbamic acid;2,2,2-trifluoroacetic acid
PubChem CID90114047
Molecular FormulaC22H20ClF5N4O6
Molecular Weight566.87 g/mol
Exact Mass566.10
IUPAC Name3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc2c(OCc3c(F)cccc3F)cc(Cl)cn2c1C(=O)NCCCNC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19ClF2N4O4.C2HF3O2/c1-11-17(19(28)24-6-3-7-25-20(29)30)27-9-12(21)8-16(18(27)26-11)31-10-13-14(22)4-2-5-15(13)23;3-2(4,5)1(6)7/h2,4-5,8-9,25H,3,6-7,10H2,1H3,(H,24,28)(H,29,30);(H,6,7)
InChIKeyGXMYRRYXJFLVSL-UHFFFAOYSA-N
XLogP4.17
TPSA142.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.87
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propylcarbamic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propylcarbamic acid;2,2,2-trifluoroacetic acid (CID 90114047) is 3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propylcarbamic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propylcarbamic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propylcarbamic acid;2,2,2-trifluoroacetic acid is Cc1nc2c(OCc3c(F)cccc3F)cc(Cl)cn2c1C(=O)NCCCNC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propylcarbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GXMYRRYXJFLVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N4O4.C2HF3O2/c1-11-17(19(28)24-6-3-7-25-20(29)30)27-9-12(21)8-16(18(27)26-11)31-10-13-14(22)4-2-5-15(13)23;3-2(4,5)1(6)7/h2,4-5,8-9,25H,3,6-7,10H2,1H3,(H,24,28)(H,29,30);(H,6,7).
What are the key properties of 3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propylcarbamic acid;2,2,2-trifluoroacetic acid?
3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propylcarbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 566.87 g/mol, XLogP of 4.17, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propylcarbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90114047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).