(2S)-N-[5-(4-fluorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]-2-(methylamino)propanamide

C23H23F2N5O3 — CID 58581595

IUPAC(2S)-N-[5-(4-fluorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ncc(-c2ccc(F)cc2)n(CC(=O)NCc2ccc(F)cc2)c1=O
InChIInChI=1S/C23H23F2N5O3/c1-14(26-2)22(32)29-21-23(33)30(19(12-28-21)16-5-9-18(25)10-6-16)13-20(31)27-11-15-3-7-17(24)8-4-15/h3-10,12,14,26H,11,13H2,1-2H3,(H,27,31)(H,28,29,32)/t14-/m0/s1
InChIKeyQHDDRWXMLJQVPV-AWEZNQCLSA-N
MW455.47 g/mol
LogP2.05
Rot. Bonds8

About (2S)-N-[5-(4-fluorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]-2-(methylamino)propanamide

(2S)-N-[5-(4-fluorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]-2-(methylamino)propanamide (PubChem CID 58581595) has the molecular formula C23H23F2N5O3 and a molecular weight of 455.47 g/mol. Its IUPAC name is (2S)-N-[5-(4-fluorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[5-(4-fluorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]-2-(methylamino)propanamide
PubChem CID58581595
Molecular FormulaC23H23F2N5O3
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Name(2S)-N-[5-(4-fluorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ncc(-c2ccc(F)cc2)n(CC(=O)NCc2ccc(F)cc2)c1=O
InChIInChI=1S/C23H23F2N5O3/c1-14(26-2)22(32)29-21-23(33)30(19(12-28-21)16-5-9-18(25)10-6-16)13-20(31)27-11-15-3-7-17(24)8-4-15/h3-10,12,14,26H,11,13H2,1-2H3,(H,27,31)(H,28,29,32)/t14-/m0/s1
InChIKeyQHDDRWXMLJQVPV-AWEZNQCLSA-N
XLogP2.05
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[4-[2-(2,3-diphenylpropylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide
CID 68807114
N-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide
CID 67361680
3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide
CID 25109225
(2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
CID 25109803
3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide
CID 59510596
3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide
CID 67319051
N-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]benzamide
CID 67318795
3-[1-[[6-(5-fluoro-3-methylindol-1-yl)-2-methylpyrimidin-4-yl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide
CID 67318223
3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[(3-fluorophenyl)methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 159912022
N-[1-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
CID 67318480
3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[2-(4-fluorophenyl)ethyl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
CID 158627155
3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide
CID 67318500

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(4-fluorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[5-(4-fluorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]-2-(methylamino)propanamide (CID 58581595) is (2S)-N-[5-(4-fluorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[5-(4-fluorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[5-(4-fluorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1ncc(-c2ccc(F)cc2)n(CC(=O)NCc2ccc(F)cc2)c1=O.
What is the InChIKey of (2S)-N-[5-(4-fluorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]-2-(methylamino)propanamide?
The InChIKey is QHDDRWXMLJQVPV-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23F2N5O3/c1-14(26-2)22(32)29-21-23(33)30(19(12-28-21)16-5-9-18(25)10-6-16)13-20(31)27-11-15-3-7-17(24)8-4-15/h3-10,12,14,26H,11,13H2,1-2H3,(H,27,31)(H,28,29,32)/t14-/m0/s1.
What are the key properties of (2S)-N-[5-(4-fluorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]-2-(methylamino)propanamide?
(2S)-N-[5-(4-fluorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]-2-(methylamino)propanamide has a molecular weight of 455.47 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(4-fluorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 58581595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).