2-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]benzamide

C35H37FN6O5 — CID 68856461

IUPAC2-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]benzamide
SMILESCCc1c(C(N)=O)cccc1-c1cnc(NC(=O)[C@H](C)NC)c(=O)n1Cc1cc(C(=O)c2ccc(F)cc2)cc(N2CCOCC2)c1
InChIInChI=1S/C35H37FN6O5/c1-4-27-28(6-5-7-29(27)32(37)44)30-19-39-33(40-34(45)21(2)38-3)35(46)42(30)20-22-16-24(31(43)23-8-10-25(36)11-9-23)18-26(17-22)41-12-14-47-15-13-41/h5-11,16-19,21,38H,4,12-15,20H2,1-3H3,(H2,37,44)(H,39,40,45)/t21-/m0/s1
InChIKeyWSSKTJZFALJCEM-NRFANRHFSA-N
MW640.72 g/mol
LogP3.37
Rot. Bonds11

About 2-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]benzamide

2-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]benzamide (PubChem CID 68856461) has the molecular formula C35H37FN6O5 and a molecular weight of 640.72 g/mol. Its IUPAC name is 2-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]benzamide.

Molecular Properties

Compound Name2-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]benzamide
PubChem CID68856461
Molecular FormulaC35H37FN6O5
Molecular Weight640.72 g/mol
Exact Mass640.28
IUPAC Name2-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]benzamide
SMILESCCc1c(C(N)=O)cccc1-c1cnc(NC(=O)[C@H](C)NC)c(=O)n1Cc1cc(C(=O)c2ccc(F)cc2)cc(N2CCOCC2)c1
InChIInChI=1S/C35H37FN6O5/c1-4-27-28(6-5-7-29(27)32(37)44)30-19-39-33(40-34(45)21(2)38-3)35(46)42(30)20-22-16-24(31(43)23-8-10-25(36)11-9-23)18-26(17-22)41-12-14-47-15-13-41/h5-11,16-19,21,38H,4,12-15,20H2,1-3H3,(H2,37,44)(H,39,40,45)/t21-/m0/s1
InChIKeyWSSKTJZFALJCEM-NRFANRHFSA-N
XLogP3.37
TPSA148.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.72
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]benzamide?
The IUPAC name of 2-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]benzamide (CID 68856461) is 2-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]benzamide.
What is the SMILES notation for 2-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]benzamide?
The canonical SMILES for 2-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]benzamide is CCc1c(C(N)=O)cccc1-c1cnc(NC(=O)[C@H](C)NC)c(=O)n1Cc1cc(C(=O)c2ccc(F)cc2)cc(N2CCOCC2)c1.
What is the InChIKey of 2-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]benzamide?
The InChIKey is WSSKTJZFALJCEM-NRFANRHFSA-N. The full InChI is InChI=1S/C35H37FN6O5/c1-4-27-28(6-5-7-29(27)32(37)44)30-19-39-33(40-34(45)21(2)38-3)35(46)42(30)20-22-16-24(31(43)23-8-10-25(36)11-9-23)18-26(17-22)41-12-14-47-15-13-41/h5-11,16-19,21,38H,4,12-15,20H2,1-3H3,(H2,37,44)(H,39,40,45)/t21-/m0/s1.
What are the key properties of 2-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]benzamide?
2-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]benzamide has a molecular weight of 640.72 g/mol, XLogP of 3.37, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]benzamide is sourced from PubChem (CID 68856461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).