N-[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-oxobutyl]amino]-2-oxoethyl]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pyridine-3-carboxamide

C21H22Cl2N6O4 — CID 20619364

About N-[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-oxobutyl]amino]-2-oxoethyl]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pyridine-3-carboxamide

N-[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-oxobutyl]amino]-2-oxoethyl]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pyridine-3-carboxamide (PubChem CID 20619364) has the molecular formula C21H22Cl2N6O4 and a molecular weight of 493.35 g/mol. Its IUPAC name is N-[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-oxobutyl]amino]-2-oxoethyl]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-oxobutyl]amino]-2-oxoethyl]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pyridine-3-carboxamide
• PubChem CID: 20619364
• Molecular Formula: C21H22Cl2N6O4
• Molecular Weight: 493.35 g/mol
• Exact Mass: 492.11
• IUPAC Name: N-[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-oxobutyl]amino]-2-oxoethyl]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pyridine-3-carboxamide
• SMILES: CC(=O)CC(NC(=O)CNC(=O)c1cncc(NC2=NCCN2)c1)c1cc(Cl)cc(Cl)c1O
• InChI: InChI=1S/C21H22Cl2N6O4/c1-11(30)4-17(15-6-13(22)7-16(23)19(15)32)29-18(31)10-27-20(33)12-5-14(9-24-8-12)28-21-25-2-3-26-21/h5-9,17,32H,2-4,10H2,1H3,(H,27,33)(H,29,31)(H2,25,26,28)
• InChIKey: LJEPSGOFDSDSFL-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 144.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.35
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-oxobutyl]amino]-2-oxoethyl]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pyridine-3-carboxamide?

The IUPAC name of N-[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-oxobutyl]amino]-2-oxoethyl]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pyridine-3-carboxamide (CID 20619364) is N-[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-oxobutyl]amino]-2-oxoethyl]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pyridine-3-carboxamide.

What is the SMILES notation for N-[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-oxobutyl]amino]-2-oxoethyl]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pyridine-3-carboxamide?

The canonical SMILES for N-[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-oxobutyl]amino]-2-oxoethyl]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pyridine-3-carboxamide is CC(=O)CC(NC(=O)CNC(=O)c1cncc(NC2=NCCN2)c1)c1cc(Cl)cc(Cl)c1O.

What is the InChIKey of N-[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-oxobutyl]amino]-2-oxoethyl]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pyridine-3-carboxamide?

The InChIKey is LJEPSGOFDSDSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N6O4/c1-11(30)4-17(15-6-13(22)7-16(23)19(15)32)29-18(31)10-27-20(33)12-5-14(9-24-8-12)28-21-25-2-3-26-21/h5-9,17,32H,2-4,10H2,1H3,(H,27,33)(H,29,31)(H2,25,26,28).

What are the key properties of N-[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-oxobutyl]amino]-2-oxoethyl]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pyridine-3-carboxamide?

N-[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-oxobutyl]amino]-2-oxoethyl]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pyridine-3-carboxamide has a molecular weight of 493.35 g/mol, XLogP of 2.03, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-oxobutyl]amino]-2-oxoethyl]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 20619364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).