2-[4-[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]piperazin-2-yl]acetic acid

C33H36FN7O5 — CID 154958437

IUPAC2-[4-[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]piperazin-2-yl]acetic acid
SMILESCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCC(C(=O)N6CCNC(CC(=O)O)C6)CC5)c(C)c4)nccn23)cc1F
InChIInChI=1S/C33H36FN7O5/c1-20-15-23(38-30-31-37-18-27(41(31)14-10-36-30)22-3-6-28(46-2)26(34)16-22)4-5-25(20)33(45)39-11-7-21(8-12-39)32(44)40-13-9-35-24(19-40)17-29(42)43/h3-6,10,14-16,18,21,24,35H,7-9,11-13,17,19H2,1-2H3,(H,36,38)(H,42,43)
InChIKeyGGVCIKKJAMGSMA-UHFFFAOYSA-N
MW629.69 g/mol
LogP3.72
Rot. Bonds8

About 2-[4-[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]piperazin-2-yl]acetic acid

2-[4-[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]piperazin-2-yl]acetic acid (PubChem CID 154958437) has the molecular formula C33H36FN7O5 and a molecular weight of 629.69 g/mol. Its IUPAC name is 2-[4-[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]piperazin-2-yl]acetic acid
PubChem CID154958437
Molecular FormulaC33H36FN7O5
Molecular Weight629.69 g/mol
Exact Mass629.28
IUPAC Name2-[4-[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]piperazin-2-yl]acetic acid
SMILESCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCC(C(=O)N6CCNC(CC(=O)O)C6)CC5)c(C)c4)nccn23)cc1F
InChIInChI=1S/C33H36FN7O5/c1-20-15-23(38-30-31-37-18-27(41(31)14-10-36-30)22-3-6-28(46-2)26(34)16-22)4-5-25(20)33(45)39-11-7-21(8-12-39)32(44)40-13-9-35-24(19-40)17-29(42)43/h3-6,10,14-16,18,21,24,35H,7-9,11-13,17,19H2,1-2H3,(H,36,38)(H,42,43)
InChIKeyGGVCIKKJAMGSMA-UHFFFAOYSA-N
XLogP3.72
TPSA141.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.69
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[4-[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]piperazin-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]piperazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]piperazin-2-yl]acetic acid (CID 154958437) is 2-[4-[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]piperazin-2-yl]acetic acid is COc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCC(C(=O)N6CCNC(CC(=O)O)C6)CC5)c(C)c4)nccn23)cc1F.
What is the InChIKey of 2-[4-[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]piperazin-2-yl]acetic acid?
The InChIKey is GGVCIKKJAMGSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7O5/c1-20-15-23(38-30-31-37-18-27(41(31)14-10-36-30)22-3-6-28(46-2)26(34)16-22)4-5-25(20)33(45)39-11-7-21(8-12-39)32(44)40-13-9-35-24(19-40)17-29(42)43/h3-6,10,14-16,18,21,24,35H,7-9,11-13,17,19H2,1-2H3,(H,36,38)(H,42,43).
What are the key properties of 2-[4-[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]piperazin-2-yl]acetic acid?
2-[4-[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]piperazin-2-yl]acetic acid has a molecular weight of 629.69 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]piperazin-2-yl]acetic acid is sourced from PubChem (CID 154958437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).