3-[3-[[3-(4-fluorobenzoyl)-5-propan-2-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1H-pyrazin-2-yl]-N,2-dimethylbenzamide

C34H36FN5O4 — CID 68806598

IUPAC3-[3-[[3-(4-fluorobenzoyl)-5-propan-2-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1H-pyrazin-2-yl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1cccc(-c2[nH]c(=O)c(NC(=O)[C@H](C)NC)nc2Cc2cc(C(=O)c3ccc(F)cc3)cc(C(C)C)c2)c1C
InChIInChI=1S/C34H36FN5O4/c1-18(2)23-14-21(15-24(17-23)30(41)22-10-12-25(35)13-11-22)16-28-29(26-8-7-9-27(19(26)3)33(43)37-6)39-34(44)31(38-28)40-32(42)20(4)36-5/h7-15,17-18,20,36H,16H2,1-6H3,(H,37,43)(H,39,44)(H,38,40,42)/t20-/m0/s1
InChIKeyYBYXNZNTPDDNIX-FQEVSTJZSA-N
MW597.69 g/mol
LogP4.74
Rot. Bonds10

About 3-[3-[[3-(4-fluorobenzoyl)-5-propan-2-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1H-pyrazin-2-yl]-N,2-dimethylbenzamide

3-[3-[[3-(4-fluorobenzoyl)-5-propan-2-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1H-pyrazin-2-yl]-N,2-dimethylbenzamide (PubChem CID 68806598) has the molecular formula C34H36FN5O4 and a molecular weight of 597.69 g/mol. Its IUPAC name is 3-[3-[[3-(4-fluorobenzoyl)-5-propan-2-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1H-pyrazin-2-yl]-N,2-dimethylbenzamide.

Molecular Properties

Compound Name3-[3-[[3-(4-fluorobenzoyl)-5-propan-2-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1H-pyrazin-2-yl]-N,2-dimethylbenzamide
PubChem CID68806598
Molecular FormulaC34H36FN5O4
Molecular Weight597.69 g/mol
Exact Mass597.28
IUPAC Name3-[3-[[3-(4-fluorobenzoyl)-5-propan-2-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1H-pyrazin-2-yl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1cccc(-c2[nH]c(=O)c(NC(=O)[C@H](C)NC)nc2Cc2cc(C(=O)c3ccc(F)cc3)cc(C(C)C)c2)c1C
InChIInChI=1S/C34H36FN5O4/c1-18(2)23-14-21(15-24(17-23)30(41)22-10-12-25(35)13-11-22)16-28-29(26-8-7-9-27(19(26)3)33(43)37-6)39-34(44)31(38-28)40-32(42)20(4)36-5/h7-15,17-18,20,36H,16H2,1-6H3,(H,37,43)(H,39,44)(H,38,40,42)/t20-/m0/s1
InChIKeyYBYXNZNTPDDNIX-FQEVSTJZSA-N
XLogP4.74
TPSA133.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.69
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(4-fluorobenzoyl)-5-propan-2-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1H-pyrazin-2-yl]-N,2-dimethylbenzamide?
The IUPAC name of 3-[3-[[3-(4-fluorobenzoyl)-5-propan-2-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1H-pyrazin-2-yl]-N,2-dimethylbenzamide (CID 68806598) is 3-[3-[[3-(4-fluorobenzoyl)-5-propan-2-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1H-pyrazin-2-yl]-N,2-dimethylbenzamide.
What is the SMILES notation for 3-[3-[[3-(4-fluorobenzoyl)-5-propan-2-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1H-pyrazin-2-yl]-N,2-dimethylbenzamide?
The canonical SMILES for 3-[3-[[3-(4-fluorobenzoyl)-5-propan-2-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1H-pyrazin-2-yl]-N,2-dimethylbenzamide is CNC(=O)c1cccc(-c2[nH]c(=O)c(NC(=O)[C@H](C)NC)nc2Cc2cc(C(=O)c3ccc(F)cc3)cc(C(C)C)c2)c1C.
What is the InChIKey of 3-[3-[[3-(4-fluorobenzoyl)-5-propan-2-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1H-pyrazin-2-yl]-N,2-dimethylbenzamide?
The InChIKey is YBYXNZNTPDDNIX-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H36FN5O4/c1-18(2)23-14-21(15-24(17-23)30(41)22-10-12-25(35)13-11-22)16-28-29(26-8-7-9-27(19(26)3)33(43)37-6)39-34(44)31(38-28)40-32(42)20(4)36-5/h7-15,17-18,20,36H,16H2,1-6H3,(H,37,43)(H,39,44)(H,38,40,42)/t20-/m0/s1.
What are the key properties of 3-[3-[[3-(4-fluorobenzoyl)-5-propan-2-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1H-pyrazin-2-yl]-N,2-dimethylbenzamide?
3-[3-[[3-(4-fluorobenzoyl)-5-propan-2-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1H-pyrazin-2-yl]-N,2-dimethylbenzamide has a molecular weight of 597.69 g/mol, XLogP of 4.74, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(4-fluorobenzoyl)-5-propan-2-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1H-pyrazin-2-yl]-N,2-dimethylbenzamide is sourced from PubChem (CID 68806598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).