2-chloro-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid

C20H14ClFN4O3 — CID 150596520

IUPAC2-chloro-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid
SMILESCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)O)c(Cl)c4)nccn23)cc1F
InChIInChI=1S/C20H14ClFN4O3/c1-29-17-5-2-11(8-15(17)22)16-10-24-19-18(23-6-7-26(16)19)25-12-3-4-13(20(27)28)14(21)9-12/h2-10H,1H3,(H,23,25)(H,27,28)
InChIKeyIQYVEOJIQBSUPC-UHFFFAOYSA-N
MW412.81 g/mol
LogP4.64
Rot. Bonds5

About 2-chloro-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid

2-chloro-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid (PubChem CID 150596520) has the molecular formula C20H14ClFN4O3 and a molecular weight of 412.81 g/mol. Its IUPAC name is 2-chloro-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid
PubChem CID150596520
Molecular FormulaC20H14ClFN4O3
Molecular Weight412.81 g/mol
Exact Mass412.07
IUPAC Name2-chloro-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid
SMILESCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)O)c(Cl)c4)nccn23)cc1F
InChIInChI=1S/C20H14ClFN4O3/c1-29-17-5-2-11(8-15(17)22)16-10-24-19-18(23-6-7-26(16)19)25-12-3-4-13(20(27)28)14(21)9-12/h2-10H,1H3,(H,23,25)(H,27,28)
InChIKeyIQYVEOJIQBSUPC-UHFFFAOYSA-N
XLogP4.64
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.81
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid?
The IUPAC name of 2-chloro-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid (CID 150596520) is 2-chloro-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid is COc1ccc(-c2cnc3c(Nc4ccc(C(=O)O)c(Cl)c4)nccn23)cc1F.
What is the InChIKey of 2-chloro-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid?
The InChIKey is IQYVEOJIQBSUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O3/c1-29-17-5-2-11(8-15(17)22)16-10-24-19-18(23-6-7-26(16)19)25-12-3-4-13(20(27)28)14(21)9-12/h2-10H,1H3,(H,23,25)(H,27,28).
What are the key properties of 2-chloro-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid?
2-chloro-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid has a molecular weight of 412.81 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid is sourced from PubChem (CID 150596520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).