3-[[(2S)-2-[methyl(1H-pyrazol-5-yl)amino]-3-phenylpropanoyl]amino]-5-pyridin-4-ylbenzoic acid

C25H23N5O3 — CID 67497092

IUPAC3-[[(2S)-2-[methyl(1H-pyrazol-5-yl)amino]-3-phenylpropanoyl]amino]-5-pyridin-4-ylbenzoic acid
SMILESCN(c1ccn[nH]1)[C@@H](Cc1ccccc1)C(=O)Nc1cc(C(=O)O)cc(-c2ccncc2)c1
InChIInChI=1S/C25H23N5O3/c1-30(23-9-12-27-29-23)22(13-17-5-3-2-4-6-17)24(31)28-21-15-19(14-20(16-21)25(32)33)18-7-10-26-11-8-18/h2-12,14-16,22H,13H2,1H3,(H,27,29)(H,28,31)(H,32,33)/t22-/m0/s1
InChIKeySQYROLKIDFTXHR-QFIPXVFZSA-N
MW441.49 g/mol
LogP3.86
Rot. Bonds8

About 3-[[(2S)-2-[methyl(1H-pyrazol-5-yl)amino]-3-phenylpropanoyl]amino]-5-pyridin-4-ylbenzoic acid

3-[[(2S)-2-[methyl(1H-pyrazol-5-yl)amino]-3-phenylpropanoyl]amino]-5-pyridin-4-ylbenzoic acid (PubChem CID 67497092) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[[(2S)-2-[methyl(1H-pyrazol-5-yl)amino]-3-phenylpropanoyl]amino]-5-pyridin-4-ylbenzoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[methyl(1H-pyrazol-5-yl)amino]-3-phenylpropanoyl]amino]-5-pyridin-4-ylbenzoic acid
PubChem CID67497092
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name3-[[(2S)-2-[methyl(1H-pyrazol-5-yl)amino]-3-phenylpropanoyl]amino]-5-pyridin-4-ylbenzoic acid
SMILESCN(c1ccn[nH]1)[C@@H](Cc1ccccc1)C(=O)Nc1cc(C(=O)O)cc(-c2ccncc2)c1
InChIInChI=1S/C25H23N5O3/c1-30(23-9-12-27-29-23)22(13-17-5-3-2-4-6-17)24(31)28-21-15-19(14-20(16-21)25(32)33)18-7-10-26-11-8-18/h2-12,14-16,22H,13H2,1H3,(H,27,29)(H,28,31)(H,32,33)/t22-/m0/s1
InChIKeySQYROLKIDFTXHR-QFIPXVFZSA-N
XLogP3.86
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[methyl(1H-pyrazol-5-yl)amino]-3-phenylpropanoyl]amino]-5-pyridin-4-ylbenzoic acid?
The IUPAC name of 3-[[(2S)-2-[methyl(1H-pyrazol-5-yl)amino]-3-phenylpropanoyl]amino]-5-pyridin-4-ylbenzoic acid (CID 67497092) is 3-[[(2S)-2-[methyl(1H-pyrazol-5-yl)amino]-3-phenylpropanoyl]amino]-5-pyridin-4-ylbenzoic acid.
What is the SMILES notation for 3-[[(2S)-2-[methyl(1H-pyrazol-5-yl)amino]-3-phenylpropanoyl]amino]-5-pyridin-4-ylbenzoic acid?
The canonical SMILES for 3-[[(2S)-2-[methyl(1H-pyrazol-5-yl)amino]-3-phenylpropanoyl]amino]-5-pyridin-4-ylbenzoic acid is CN(c1ccn[nH]1)[C@@H](Cc1ccccc1)C(=O)Nc1cc(C(=O)O)cc(-c2ccncc2)c1.
What is the InChIKey of 3-[[(2S)-2-[methyl(1H-pyrazol-5-yl)amino]-3-phenylpropanoyl]amino]-5-pyridin-4-ylbenzoic acid?
The InChIKey is SQYROLKIDFTXHR-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-30(23-9-12-27-29-23)22(13-17-5-3-2-4-6-17)24(31)28-21-15-19(14-20(16-21)25(32)33)18-7-10-26-11-8-18/h2-12,14-16,22H,13H2,1H3,(H,27,29)(H,28,31)(H,32,33)/t22-/m0/s1.
What are the key properties of 3-[[(2S)-2-[methyl(1H-pyrazol-5-yl)amino]-3-phenylpropanoyl]amino]-5-pyridin-4-ylbenzoic acid?
3-[[(2S)-2-[methyl(1H-pyrazol-5-yl)amino]-3-phenylpropanoyl]amino]-5-pyridin-4-ylbenzoic acid has a molecular weight of 441.49 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[methyl(1H-pyrazol-5-yl)amino]-3-phenylpropanoyl]amino]-5-pyridin-4-ylbenzoic acid is sourced from PubChem (CID 67497092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).