N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]pyridine-2-carboxamide

C29H22Cl2N6O2 — CID 58784847

About N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]pyridine-2-carboxamide

N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]pyridine-2-carboxamide (PubChem CID 58784847) has the molecular formula C29H22Cl2N6O2 and a molecular weight of 557.44 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]pyridine-2-carboxamide
• PubChem CID: 58784847
• Molecular Formula: C29H22Cl2N6O2
• Molecular Weight: 557.44 g/mol
• Exact Mass: 556.12
• IUPAC Name: N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]pyridine-2-carboxamide
• SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(-c2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)n1
• InChI: InChI=1S/C29H22Cl2N6O2/c30-21-12-11-20(15-22(21)31)37-27(16-25(36-37)19-8-5-13-33-17-19)23-9-4-10-24(34-23)29(39)35-26(28(32)38)14-18-6-2-1-3-7-18/h1-13,15-17,26H,14H2,(H2,32,38)(H,35,39)/t26-/m0/s1
• InChIKey: BYZFFXJUJIPOJH-SANMLTNESA-N
• XLogP: 5.13
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.44
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]pyridine-2-carboxamide?

The IUPAC name of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]pyridine-2-carboxamide (CID 58784847) is N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]pyridine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]pyridine-2-carboxamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(-c2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)n1.

What is the InChIKey of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]pyridine-2-carboxamide?

The InChIKey is BYZFFXJUJIPOJH-SANMLTNESA-N. The full InChI is InChI=1S/C29H22Cl2N6O2/c30-21-12-11-20(15-22(21)31)37-27(16-25(36-37)19-8-5-13-33-17-19)23-9-4-10-24(34-23)29(39)35-26(28(32)38)14-18-6-2-1-3-7-18/h1-13,15-17,26H,14H2,(H2,32,38)(H,35,39)/t26-/m0/s1.

What are the key properties of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]pyridine-2-carboxamide?

N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]pyridine-2-carboxamide has a molecular weight of 557.44 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 58784847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).