4-(2-fluoroacetyl)-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]benzamide

C28H25FN4O4 — CID 137017537

IUPAC4-(2-fluoroacetyl)-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]benzamide
SMILESCOc1cc(-c2cncc(N[C@@H](C)c3cccc(NC(=O)c4ccc(C(=O)CF)cc4)c3)n2)ccc1O
InChIInChI=1S/C28H25FN4O4/c1-17(31-27-16-30-15-23(33-27)21-10-11-24(34)26(13-21)37-2)20-4-3-5-22(12-20)32-28(36)19-8-6-18(7-9-19)25(35)14-29/h3-13,15-17,34H,14H2,1-2H3,(H,31,33)(H,32,36)/t17-/m0/s1
InChIKeyBOBJTSZXZKXZAL-KRWDZBQOSA-N
MW500.53 g/mol
LogP5.44
Rot. Bonds9

About 4-(2-fluoroacetyl)-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]benzamide

4-(2-fluoroacetyl)-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]benzamide (PubChem CID 137017537) has the molecular formula C28H25FN4O4 and a molecular weight of 500.53 g/mol. Its IUPAC name is 4-(2-fluoroacetyl)-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]benzamide.

Molecular Properties

Compound Name4-(2-fluoroacetyl)-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]benzamide
PubChem CID137017537
Molecular FormulaC28H25FN4O4
Molecular Weight500.53 g/mol
Exact Mass500.19
IUPAC Name4-(2-fluoroacetyl)-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]benzamide
SMILESCOc1cc(-c2cncc(N[C@@H](C)c3cccc(NC(=O)c4ccc(C(=O)CF)cc4)c3)n2)ccc1O
InChIInChI=1S/C28H25FN4O4/c1-17(31-27-16-30-15-23(33-27)21-10-11-24(34)26(13-21)37-2)20-4-3-5-22(12-20)32-28(36)19-8-6-18(7-9-19)25(35)14-29/h3-13,15-17,34H,14H2,1-2H3,(H,31,33)(H,32,36)/t17-/m0/s1
InChIKeyBOBJTSZXZKXZAL-KRWDZBQOSA-N
XLogP5.44
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.53
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroacetyl)-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]benzamide?
The IUPAC name of 4-(2-fluoroacetyl)-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]benzamide (CID 137017537) is 4-(2-fluoroacetyl)-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]benzamide.
What is the SMILES notation for 4-(2-fluoroacetyl)-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]benzamide?
The canonical SMILES for 4-(2-fluoroacetyl)-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]benzamide is COc1cc(-c2cncc(N[C@@H](C)c3cccc(NC(=O)c4ccc(C(=O)CF)cc4)c3)n2)ccc1O.
What is the InChIKey of 4-(2-fluoroacetyl)-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]benzamide?
The InChIKey is BOBJTSZXZKXZAL-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H25FN4O4/c1-17(31-27-16-30-15-23(33-27)21-10-11-24(34)26(13-21)37-2)20-4-3-5-22(12-20)32-28(36)19-8-6-18(7-9-19)25(35)14-29/h3-13,15-17,34H,14H2,1-2H3,(H,31,33)(H,32,36)/t17-/m0/s1.
What are the key properties of 4-(2-fluoroacetyl)-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]benzamide?
4-(2-fluoroacetyl)-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]benzamide has a molecular weight of 500.53 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroacetyl)-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]benzamide is sourced from PubChem (CID 137017537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).