ethyl 2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate

C22H25N5O3 — CID 67497930

IUPACethyl 2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate
SMILESCCOC(=O)CN[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)nn1C
InChIInChI=1S/C22H25N5O3/c1-3-30-21(28)15-24-19(13-16-7-5-4-6-8-16)22(29)25-20-14-18(26-27(20)2)17-9-11-23-12-10-17/h4-12,14,19,24H,3,13,15H2,1-2H3,(H,25,29)/t19-/m0/s1
InChIKeyVFLSENMNSFVDQA-IBGZPJMESA-N
MW407.47 g/mol
LogP2.18
Rot. Bonds9

About ethyl 2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate

ethyl 2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate (PubChem CID 67497930) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate
PubChem CID67497930
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Nameethyl 2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate
SMILESCCOC(=O)CN[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)nn1C
InChIInChI=1S/C22H25N5O3/c1-3-30-21(28)15-24-19(13-16-7-5-4-6-8-16)22(29)25-20-14-18(26-27(20)2)17-9-11-23-12-10-17/h4-12,14,19,24H,3,13,15H2,1-2H3,(H,25,29)/t19-/m0/s1
InChIKeyVFLSENMNSFVDQA-IBGZPJMESA-N
XLogP2.18
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate (CID 67497930) is ethyl 2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate is CCOC(=O)CN[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)nn1C.
What is the InChIKey of ethyl 2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate?
The InChIKey is VFLSENMNSFVDQA-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N5O3/c1-3-30-21(28)15-24-19(13-16-7-5-4-6-8-16)22(29)25-20-14-18(26-27(20)2)17-9-11-23-12-10-17/h4-12,14,19,24H,3,13,15H2,1-2H3,(H,25,29)/t19-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate?
ethyl 2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate has a molecular weight of 407.47 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate is sourced from PubChem (CID 67497930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).