methyl (2S)-3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[(4-pyrazol-1-ylbenzoyl)amino]propanoate

C23H23FN4O3 — CID 122460427

IUPACmethyl (2S)-3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[(4-pyrazol-1-ylbenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](CN[C@@H]1C[C@H]1c1ccc(F)cc1)NC(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H23FN4O3/c1-31-23(30)21(14-25-20-13-19(20)15-3-7-17(24)8-4-15)27-22(29)16-5-9-18(10-6-16)28-12-2-11-26-28/h2-12,19-21,25H,13-14H2,1H3,(H,27,29)/t19-,20+,21-/m0/s1
InChIKeyNUVSBROKMIPFSO-HBMCJLEFSA-N
MW422.46 g/mol
LogP2.43
Rot. Bonds8

About methyl (2S)-3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[(4-pyrazol-1-ylbenzoyl)amino]propanoate

methyl (2S)-3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[(4-pyrazol-1-ylbenzoyl)amino]propanoate (PubChem CID 122460427) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is methyl (2S)-3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[(4-pyrazol-1-ylbenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[(4-pyrazol-1-ylbenzoyl)amino]propanoate
PubChem CID122460427
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Namemethyl (2S)-3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[(4-pyrazol-1-ylbenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](CN[C@@H]1C[C@H]1c1ccc(F)cc1)NC(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H23FN4O3/c1-31-23(30)21(14-25-20-13-19(20)15-3-7-17(24)8-4-15)27-22(29)16-5-9-18(10-6-16)28-12-2-11-26-28/h2-12,19-21,25H,13-14H2,1H3,(H,27,29)/t19-,20+,21-/m0/s1
InChIKeyNUVSBROKMIPFSO-HBMCJLEFSA-N
XLogP2.43
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]propanoate
CID 122460513
methyl (2S)-3-hydroxy-2-[(4-pyrazol-1-ylbenzoyl)amino]propanoate
CID 9277876
N-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-pyrimidin-2-ylbenzamide
CID 122460564
N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122488109
N-[1-(4-cyano-4-fluoropiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
CID 134532894
N-[1-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
CID 135367337
N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(tetrazol-1-yl)benzamide
CID 122460536
N-[(2S)-1-(4,4-difluoro-3-oxopiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
CID 156548914
N-[(2R)-1-methoxypropan-2-yl]-4-pyrazol-1-ylbenzamide
CID 94065165
(4,4-difluoropiperidin-1-yl)-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]methanone
CID 171743630
methyl 2-[(4-fluorobenzoyl)amino]-4-methylpentanoate
CID 2915918
N-[(2S)-3-[2-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]ethoxy]-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-phenylbenzamide
CID 129124917

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[(4-pyrazol-1-ylbenzoyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[(4-pyrazol-1-ylbenzoyl)amino]propanoate (CID 122460427) is methyl (2S)-3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[(4-pyrazol-1-ylbenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[(4-pyrazol-1-ylbenzoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[(4-pyrazol-1-ylbenzoyl)amino]propanoate is COC(=O)[C@H](CN[C@@H]1C[C@H]1c1ccc(F)cc1)NC(=O)c1ccc(-n2cccn2)cc1.
What is the InChIKey of methyl (2S)-3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[(4-pyrazol-1-ylbenzoyl)amino]propanoate?
The InChIKey is NUVSBROKMIPFSO-HBMCJLEFSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-31-23(30)21(14-25-20-13-19(20)15-3-7-17(24)8-4-15)27-22(29)16-5-9-18(10-6-16)28-12-2-11-26-28/h2-12,19-21,25H,13-14H2,1H3,(H,27,29)/t19-,20+,21-/m0/s1.
What are the key properties of methyl (2S)-3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[(4-pyrazol-1-ylbenzoyl)amino]propanoate?
methyl (2S)-3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[(4-pyrazol-1-ylbenzoyl)amino]propanoate has a molecular weight of 422.46 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[(4-pyrazol-1-ylbenzoyl)amino]propanoate is sourced from PubChem (CID 122460427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).