N-[3-[6-[4-(4-acetylpiperazine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide

C35H37FN6O4 — CID 11852990

IUPACN-[3-[6-[4-(4-acetylpiperazine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide
SMILESCC(=O)N1CCN(C(=O)c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4F)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C35H37FN6O4/c1-22(43)41-17-19-42(20-18-41)33(45)24-11-15-26(16-12-24)37-31-34(46)40(5)21-29(38-31)27-7-6-8-28(30(27)36)39-32(44)23-9-13-25(14-10-23)35(2,3)4/h6-16,21H,17-20H2,1-5H3,(H,37,38)(H,39,44)
InChIKeyQRKXXVJDSKYEOD-UHFFFAOYSA-N
MW624.72 g/mol
LogP5.18
Rot. Bonds6

About N-[3-[6-[4-(4-acetylpiperazine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide

N-[3-[6-[4-(4-acetylpiperazine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide (PubChem CID 11852990) has the molecular formula C35H37FN6O4 and a molecular weight of 624.72 g/mol. Its IUPAC name is N-[3-[6-[4-(4-acetylpiperazine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-[6-[4-(4-acetylpiperazine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide
PubChem CID11852990
Molecular FormulaC35H37FN6O4
Molecular Weight624.72 g/mol
Exact Mass624.29
IUPAC NameN-[3-[6-[4-(4-acetylpiperazine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide
SMILESCC(=O)N1CCN(C(=O)c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4F)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C35H37FN6O4/c1-22(43)41-17-19-42(20-18-41)33(45)24-11-15-26(16-12-24)37-31-34(46)40(5)21-29(38-31)27-7-6-8-28(30(27)36)39-32(44)23-9-13-25(14-10-23)35(2,3)4/h6-16,21H,17-20H2,1-5H3,(H,37,38)(H,39,44)
InChIKeyQRKXXVJDSKYEOD-UHFFFAOYSA-N
XLogP5.18
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.72
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-(4-acetylpiperazine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-[6-[4-(4-acetylpiperazine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide (CID 11852990) is N-[3-[6-[4-(4-acetylpiperazine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-[6-[4-(4-acetylpiperazine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-[6-[4-(4-acetylpiperazine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide is CC(=O)N1CCN(C(=O)c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4F)cn(C)c3=O)cc2)CC1.
What is the InChIKey of N-[3-[6-[4-(4-acetylpiperazine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide?
The InChIKey is QRKXXVJDSKYEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN6O4/c1-22(43)41-17-19-42(20-18-41)33(45)24-11-15-26(16-12-24)37-31-34(46)40(5)21-29(38-31)27-7-6-8-28(30(27)36)39-32(44)23-9-13-25(14-10-23)35(2,3)4/h6-16,21H,17-20H2,1-5H3,(H,37,38)(H,39,44).
What are the key properties of N-[3-[6-[4-(4-acetylpiperazine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide?
N-[3-[6-[4-(4-acetylpiperazine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide has a molecular weight of 624.72 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[4-(4-acetylpiperazine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 11852990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).