2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide

C23H26N4O3 — CID 162662425

IUPAC2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide
SMILESCc1cc(N)c(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H26N4O3/c1-15-11-20(24)19(23(29)26-21-7-10-30-14-22(21)28)13-17(15)12-16-3-5-18(6-4-16)27-9-2-8-25-27/h2-6,8-9,11,13,21-22,28H,7,10,12,14,24H2,1H3,(H,26,29)/t21-,22-/m0/s1
InChIKeySUWPPHINMDKNHG-VXKWHMMOSA-N
MW406.49 g/mol
LogP2.23
Rot. Bonds5

About 2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide

2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide (PubChem CID 162662425) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide.

Molecular Properties

Compound Name2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide
PubChem CID162662425
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide
SMILESCc1cc(N)c(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H26N4O3/c1-15-11-20(24)19(23(29)26-21-7-10-30-14-22(21)28)13-17(15)12-16-3-5-18(6-4-16)27-9-2-8-25-27/h2-6,8-9,11,13,21-22,28H,7,10,12,14,24H2,1H3,(H,26,29)/t21-,22-/m0/s1
InChIKeySUWPPHINMDKNHG-VXKWHMMOSA-N
XLogP2.23
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
The IUPAC name of 2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide (CID 162662425) is 2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide.
What is the SMILES notation for 2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
The canonical SMILES for 2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide is Cc1cc(N)c(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
The InChIKey is SUWPPHINMDKNHG-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-15-11-20(24)19(23(29)26-21-7-10-30-14-22(21)28)13-17(15)12-16-3-5-18(6-4-16)27-9-2-8-25-27/h2-6,8-9,11,13,21-22,28H,7,10,12,14,24H2,1H3,(H,26,29)/t21-,22-/m0/s1.
What are the key properties of 2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide has a molecular weight of 406.49 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide is sourced from PubChem (CID 162662425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).