(2S)-N-[5-(4-fluoro-2-methylphenyl)-3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]pyrazin-2-yl]-2-(methylamino)propanamide

C27H30FN5O3 — CID 25108898

IUPAC(2S)-N-[5-(4-fluoro-2-methylphenyl)-3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]pyrazin-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ncc(-c2ccc(F)cc2C)n(CC(=O)N[C@@H]2CCCc3ccccc32)c1=O
InChIInChI=1S/C27H30FN5O3/c1-16-13-19(28)11-12-20(16)23-14-30-25(32-26(35)17(2)29-3)27(36)33(23)15-24(34)31-22-10-6-8-18-7-4-5-9-21(18)22/h4-5,7,9,11-14,17,22,29H,6,8,10,15H2,1-3H3,(H,31,34)(H,30,32,35)/t17-,22+/m0/s1
InChIKeyWVEWYVQZJMPUCV-HTAPYJJXSA-N
MW491.57 g/mol
LogP3.10
Rot. Bonds7

About (2S)-N-[5-(4-fluoro-2-methylphenyl)-3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]pyrazin-2-yl]-2-(methylamino)propanamide

(2S)-N-[5-(4-fluoro-2-methylphenyl)-3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]pyrazin-2-yl]-2-(methylamino)propanamide (PubChem CID 25108898) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is (2S)-N-[5-(4-fluoro-2-methylphenyl)-3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]pyrazin-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[5-(4-fluoro-2-methylphenyl)-3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]pyrazin-2-yl]-2-(methylamino)propanamide
PubChem CID25108898
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Name(2S)-N-[5-(4-fluoro-2-methylphenyl)-3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]pyrazin-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ncc(-c2ccc(F)cc2C)n(CC(=O)N[C@@H]2CCCc3ccccc32)c1=O
InChIInChI=1S/C27H30FN5O3/c1-16-13-19(28)11-12-20(16)23-14-30-25(32-26(35)17(2)29-3)27(36)33(23)15-24(34)31-22-10-6-8-18-7-4-5-9-21(18)22/h4-5,7,9,11-14,17,22,29H,6,8,10,15H2,1-3H3,(H,31,34)(H,30,32,35)/t17-,22+/m0/s1
InChIKeyWVEWYVQZJMPUCV-HTAPYJJXSA-N
XLogP3.10
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[5-(4-fluoro-2-methylphenyl)-3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]pyrazin-2-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(4-fluoro-2-methylphenyl)-3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]pyrazin-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[5-(4-fluoro-2-methylphenyl)-3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]pyrazin-2-yl]-2-(methylamino)propanamide (CID 25108898) is (2S)-N-[5-(4-fluoro-2-methylphenyl)-3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]pyrazin-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[5-(4-fluoro-2-methylphenyl)-3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]pyrazin-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[5-(4-fluoro-2-methylphenyl)-3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]pyrazin-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1ncc(-c2ccc(F)cc2C)n(CC(=O)N[C@@H]2CCCc3ccccc32)c1=O.
What is the InChIKey of (2S)-N-[5-(4-fluoro-2-methylphenyl)-3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]pyrazin-2-yl]-2-(methylamino)propanamide?
The InChIKey is WVEWYVQZJMPUCV-HTAPYJJXSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-16-13-19(28)11-12-20(16)23-14-30-25(32-26(35)17(2)29-3)27(36)33(23)15-24(34)31-22-10-6-8-18-7-4-5-9-21(18)22/h4-5,7,9,11-14,17,22,29H,6,8,10,15H2,1-3H3,(H,31,34)(H,30,32,35)/t17-,22+/m0/s1.
What are the key properties of (2S)-N-[5-(4-fluoro-2-methylphenyl)-3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]pyrazin-2-yl]-2-(methylamino)propanamide?
(2S)-N-[5-(4-fluoro-2-methylphenyl)-3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]pyrazin-2-yl]-2-(methylamino)propanamide has a molecular weight of 491.57 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(4-fluoro-2-methylphenyl)-3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]pyrazin-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 25108898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).