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

C33H37FN8O4 — CID 152609843

IUPAC1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-[2-(2-oxopiperazin-1-yl)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCC(C(=O)NCCN6CCNCC6=O)CC5)c(C)c4)nccn23)cc1F
InChIInChI=1S/C33H37FN8O4/c1-21-17-24(39-30-31-38-19-27(42(31)16-11-36-30)23-3-6-28(46-2)26(34)18-23)4-5-25(21)33(45)41-12-7-22(8-13-41)32(44)37-10-15-40-14-9-35-20-29(40)43/h3-6,11,16-19,22,35H,7-10,12-15,20H2,1-2H3,(H,36,39)(H,37,44)
InChIKeyYZHAKRJTLNKCKU-UHFFFAOYSA-N
MW628.71 g/mol
LogP3.00
Rot. Bonds9

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

1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-[2-(2-oxopiperazin-1-yl)ethyl]piperidine-4-carboxamide (PubChem CID 152609843) has the molecular formula C33H37FN8O4 and a molecular weight of 628.71 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-(2-oxopiperazin-1-yl)ethyl]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-(2-oxopiperazin-1-yl)ethyl]piperidine-4-carboxamide
PubChem CID152609843
Molecular FormulaC33H37FN8O4
Molecular Weight628.71 g/mol
Exact Mass628.29
IUPAC Name1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-[2-(2-oxopiperazin-1-yl)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCC(C(=O)NCCN6CCNCC6=O)CC5)c(C)c4)nccn23)cc1F
InChIInChI=1S/C33H37FN8O4/c1-21-17-24(39-30-31-38-19-27(42(31)16-11-36-30)23-3-6-28(46-2)26(34)18-23)4-5-25(21)33(45)41-12-7-22(8-13-41)32(44)37-10-15-40-14-9-35-20-29(40)43/h3-6,11,16-19,22,35H,7-10,12-15,20H2,1-2H3,(H,36,39)(H,37,44)
InChIKeyYZHAKRJTLNKCKU-UHFFFAOYSA-N
XLogP3.00
TPSA133.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.71
LogP ≤ 53.00
H-Bond Donors ≤ 53
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-(2-oxopiperazin-1-yl)ethyl]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-(2-oxopiperazin-1-yl)ethyl]piperidine-4-carboxamide (CID 152609843) is 1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-[2-(2-oxopiperazin-1-yl)ethyl]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-(2-oxopiperazin-1-yl)ethyl]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-(2-oxopiperazin-1-yl)ethyl]piperidine-4-carboxamide is COc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCC(C(=O)NCCN6CCNCC6=O)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-(2-oxopiperazin-1-yl)ethyl]piperidine-4-carboxamide?
The InChIKey is YZHAKRJTLNKCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN8O4/c1-21-17-24(39-30-31-38-19-27(42(31)16-11-36-30)23-3-6-28(46-2)26(34)18-23)4-5-25(21)33(45)41-12-7-22(8-13-41)32(44)37-10-15-40-14-9-35-20-29(40)43/h3-6,11,16-19,22,35H,7-10,12-15,20H2,1-2H3,(H,36,39)(H,37,44).
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-(2-oxopiperazin-1-yl)ethyl]piperidine-4-carboxamide?
1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-[2-(2-oxopiperazin-1-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 628.71 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 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-(2-oxopiperazin-1-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 152609843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).