4-tert-butyl-N-[3-[6-[4-(2,3-dihydroxypropylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]benzamide

C32H34FN5O5 — CID 66895695

IUPAC4-tert-butyl-N-[3-[6-[4-(2,3-dihydroxypropylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]benzamide
SMILESCn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)nc(Nc2ccc(C(=O)NCC(O)CO)cc2)c1=O
InChIInChI=1S/C32H34FN5O5/c1-32(2,3)21-12-8-20(9-13-21)30(42)37-25-7-5-6-24(27(25)33)26-17-38(4)31(43)28(36-26)35-22-14-10-19(11-15-22)29(41)34-16-23(40)18-39/h5-15,17,23,39-40H,16,18H2,1-4H3,(H,34,41)(H,35,36)(H,37,42)
InChIKeyZDPBYSITMDAIFZ-UHFFFAOYSA-N
MW587.65 g/mol
LogP3.96
Rot. Bonds9

About 4-tert-butyl-N-[3-[6-[4-(2,3-dihydroxypropylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]benzamide

4-tert-butyl-N-[3-[6-[4-(2,3-dihydroxypropylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]benzamide (PubChem CID 66895695) has the molecular formula C32H34FN5O5 and a molecular weight of 587.65 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[6-[4-(2,3-dihydroxypropylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[6-[4-(2,3-dihydroxypropylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]benzamide
PubChem CID66895695
Molecular FormulaC32H34FN5O5
Molecular Weight587.65 g/mol
Exact Mass587.25
IUPAC Name4-tert-butyl-N-[3-[6-[4-(2,3-dihydroxypropylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]benzamide
SMILESCn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)nc(Nc2ccc(C(=O)NCC(O)CO)cc2)c1=O
InChIInChI=1S/C32H34FN5O5/c1-32(2,3)21-12-8-20(9-13-21)30(42)37-25-7-5-6-24(27(25)33)26-17-38(4)31(43)28(36-26)35-22-14-10-19(11-15-22)29(41)34-16-23(40)18-39/h5-15,17,23,39-40H,16,18H2,1-4H3,(H,34,41)(H,35,36)(H,37,42)
InChIKeyZDPBYSITMDAIFZ-UHFFFAOYSA-N
XLogP3.96
TPSA145.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.65
LogP ≤ 53.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[6-[4-(2,3-dihydroxypropylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[6-[4-(2,3-dihydroxypropylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]benzamide (CID 66895695) is 4-tert-butyl-N-[3-[6-[4-(2,3-dihydroxypropylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[6-[4-(2,3-dihydroxypropylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[6-[4-(2,3-dihydroxypropylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]benzamide is Cn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)nc(Nc2ccc(C(=O)NCC(O)CO)cc2)c1=O.
What is the InChIKey of 4-tert-butyl-N-[3-[6-[4-(2,3-dihydroxypropylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]benzamide?
The InChIKey is ZDPBYSITMDAIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O5/c1-32(2,3)21-12-8-20(9-13-21)30(42)37-25-7-5-6-24(27(25)33)26-17-38(4)31(43)28(36-26)35-22-14-10-19(11-15-22)29(41)34-16-23(40)18-39/h5-15,17,23,39-40H,16,18H2,1-4H3,(H,34,41)(H,35,36)(H,37,42).
What are the key properties of 4-tert-butyl-N-[3-[6-[4-(2,3-dihydroxypropylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]benzamide?
4-tert-butyl-N-[3-[6-[4-(2,3-dihydroxypropylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]benzamide has a molecular weight of 587.65 g/mol, XLogP of 3.96, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[6-[4-(2,3-dihydroxypropylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]benzamide is sourced from PubChem (CID 66895695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).