methyl 3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]propanoate

C22H22FN5O3 — CID 122460513

IUPACmethyl 3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]propanoate
SMILESCOC(=O)C(CN[C@@H]1C[C@H]1c1ccc(F)cc1)NC(=O)c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C22H22FN5O3/c1-31-22(30)20(13-24-19-12-18(19)14-2-6-16(23)7-3-14)26-21(29)15-4-8-17(9-5-15)28-11-10-25-27-28/h2-11,18-20,24H,12-13H2,1H3,(H,26,29)/t18-,19+,20?/m0/s1
InChIKeyRVILSTJIWWCJLL-ABZYKWASSA-N
MW423.45 g/mol
LogP1.82
Rot. Bonds8

About methyl 3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]propanoate

methyl 3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]propanoate (PubChem CID 122460513) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is methyl 3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]propanoate
PubChem CID122460513
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Namemethyl 3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]propanoate
SMILESCOC(=O)C(CN[C@@H]1C[C@H]1c1ccc(F)cc1)NC(=O)c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C22H22FN5O3/c1-31-22(30)20(13-24-19-12-18(19)14-2-6-16(23)7-3-14)26-21(29)15-4-8-17(9-5-15)28-11-10-25-27-28/h2-11,18-20,24H,12-13H2,1H3,(H,26,29)/t18-,19+,20?/m0/s1
InChIKeyRVILSTJIWWCJLL-ABZYKWASSA-N
XLogP1.82
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[(4-pyrazol-1-ylbenzoyl)amino]propanoate
CID 122460427
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)-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
4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoyl]piperidine-4-carboxamide
CID 145139107
N-[(2S)-5-[[(1R)-2,2-dideuterio-3-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122460661
N-[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
CID 159113930
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-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(tetrazol-1-yl)benzamide
CID 122460536
N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122488184
N-[(2S)-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-oxo-1-[4-(trideuteriomethyl)piperazin-1-yl]pentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122488187

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]propanoate (CID 122460513) is methyl 3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]propanoate is COC(=O)C(CN[C@@H]1C[C@H]1c1ccc(F)cc1)NC(=O)c1ccc(-n2ccnn2)cc1.
What is the InChIKey of methyl 3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]propanoate?
The InChIKey is RVILSTJIWWCJLL-ABZYKWASSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-31-22(30)20(13-24-19-12-18(19)14-2-6-16(23)7-3-14)26-21(29)15-4-8-17(9-5-15)28-11-10-25-27-28/h2-11,18-20,24H,12-13H2,1H3,(H,26,29)/t18-,19+,20?/m0/s1.
What are the key properties of methyl 3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]propanoate?
methyl 3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]propanoate has a molecular weight of 423.45 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]propanoate is sourced from PubChem (CID 122460513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).