4-[[2-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]carbamoylamino]butanoic acid

C18H20F2N4O3 — CID 122016560

IUPAC4-[[2-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NC1CCc2nc(-c3ccc(F)cc3F)cn2C1
InChIInChI=1S/C18H20F2N4O3/c19-11-3-5-13(14(20)8-11)15-10-24-9-12(4-6-16(24)23-15)22-18(27)21-7-1-2-17(25)26/h3,5,8,10,12H,1-2,4,6-7,9H2,(H,25,26)(H2,21,22,27)
InChIKeyIZTOLEOLQIYHNB-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.31
Rot. Bonds6

About 4-[[2-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]carbamoylamino]butanoic acid

4-[[2-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]carbamoylamino]butanoic acid (PubChem CID 122016560) has the molecular formula C18H20F2N4O3 and a molecular weight of 378.38 g/mol. Its IUPAC name is 4-[[2-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]carbamoylamino]butanoic acid
PubChem CID122016560
Molecular FormulaC18H20F2N4O3
Molecular Weight378.38 g/mol
Exact Mass378.15
IUPAC Name4-[[2-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NC1CCc2nc(-c3ccc(F)cc3F)cn2C1
InChIInChI=1S/C18H20F2N4O3/c19-11-3-5-13(14(20)8-11)15-10-24-9-12(4-6-16(24)23-15)22-18(27)21-7-1-2-17(25)26/h3,5,8,10,12H,1-2,4,6-7,9H2,(H,25,26)(H2,21,22,27)
InChIKeyIZTOLEOLQIYHNB-UHFFFAOYSA-N
XLogP2.31
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-[[2-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[2-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]carbamoylamino]butanoic acid (CID 122016560) is 4-[[2-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[2-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)NC1CCc2nc(-c3ccc(F)cc3F)cn2C1.
What is the InChIKey of 4-[[2-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]carbamoylamino]butanoic acid?
The InChIKey is IZTOLEOLQIYHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O3/c19-11-3-5-13(14(20)8-11)15-10-24-9-12(4-6-16(24)23-15)22-18(27)21-7-1-2-17(25)26/h3,5,8,10,12H,1-2,4,6-7,9H2,(H,25,26)(H2,21,22,27).
What are the key properties of 4-[[2-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]carbamoylamino]butanoic acid?
4-[[2-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]carbamoylamino]butanoic acid has a molecular weight of 378.38 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122016560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).