1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide

C32H33FN8O3 — CID 150743668

IUPAC1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide
SMILESCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCC(C(=O)NCCn6ccnc6)CC5)c(C)c4)nccn23)cc1F
InChIInChI=1S/C32H33FN8O3/c1-21-17-24(38-29-30-37-19-27(41(30)16-11-35-29)23-3-6-28(44-2)26(33)18-23)4-5-25(21)32(43)40-12-7-22(8-13-40)31(42)36-10-15-39-14-9-34-20-39/h3-6,9,11,14,16-20,22H,7-8,10,12-13,15H2,1-2H3,(H,35,38)(H,36,42)
InChIKeyJUJOWXJZEAZROH-UHFFFAOYSA-N
MW596.67 g/mol
LogP4.46
Rot. Bonds9

About 1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide

1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide (PubChem CID 150743668) has the molecular formula C32H33FN8O3 and a molecular weight of 596.67 g/mol. Its IUPAC name is 1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide
PubChem CID150743668
Molecular FormulaC32H33FN8O3
Molecular Weight596.67 g/mol
Exact Mass596.27
IUPAC Name1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide
SMILESCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCC(C(=O)NCCn6ccnc6)CC5)c(C)c4)nccn23)cc1F
InChIInChI=1S/C32H33FN8O3/c1-21-17-24(38-29-30-37-19-27(41(30)16-11-35-29)23-3-6-28(44-2)26(33)18-23)4-5-25(21)32(43)40-12-7-22(8-13-40)31(42)36-10-15-39-14-9-34-20-39/h3-6,9,11,14,16-20,22H,7-8,10,12-13,15H2,1-2H3,(H,35,38)(H,36,42)
InChIKeyJUJOWXJZEAZROH-UHFFFAOYSA-N
XLogP4.46
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.67
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide (CID 150743668) is 1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide is COc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCC(C(=O)NCCn6ccnc6)CC5)c(C)c4)nccn23)cc1F.
What is the InChIKey of 1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide?
The InChIKey is JUJOWXJZEAZROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN8O3/c1-21-17-24(38-29-30-37-19-27(41(30)16-11-35-29)23-3-6-28(44-2)26(33)18-23)4-5-25(21)32(43)40-12-7-22(8-13-40)31(42)36-10-15-39-14-9-34-20-39/h3-6,9,11,14,16-20,22H,7-8,10,12-13,15H2,1-2H3,(H,35,38)(H,36,42).
What are the key properties of 1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide?
1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide has a molecular weight of 596.67 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 150743668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).