N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[3-(2-hydroxyethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzamide

C21H20Cl2N8O4 — CID 118456977

About N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[3-(2-hydroxyethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzamide

N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[3-(2-hydroxyethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzamide (PubChem CID 118456977) has the molecular formula C21H20Cl2N8O4 and a molecular weight of 519.35 g/mol. Its IUPAC name is N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[3-(2-hydroxyethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[3-(2-hydroxyethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzamide
• PubChem CID: 118456977
• Molecular Formula: C21H20Cl2N8O4
• Molecular Weight: 519.35 g/mol
• Exact Mass: 518.10
• IUPAC Name: N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[3-(2-hydroxyethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzamide
• SMILES: Nc1noc2c(N3CCC(NC(=O)c4ccc(-n5c(CCO)n[nH]c5=O)cc4Cl)C3)ncc(Cl)c12
• InChI: InChI=1S/C21H20Cl2N8O4/c22-13-7-11(31-15(4-6-32)27-28-21(31)34)1-2-12(13)20(33)26-10-3-5-30(9-10)19-17-16(14(23)8-25-19)18(24)29-35-17/h1-2,7-8,10,32H,3-6,9H2,(H2,24,29)(H,26,33)(H,28,34)
• InChIKey: WDWQOIYVVJRMSA-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 168.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.35
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[3-(2-hydroxyethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzamide?

The IUPAC name of N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[3-(2-hydroxyethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzamide (CID 118456977) is N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[3-(2-hydroxyethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzamide.

What is the SMILES notation for N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[3-(2-hydroxyethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzamide?

The canonical SMILES for N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[3-(2-hydroxyethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzamide is Nc1noc2c(N3CCC(NC(=O)c4ccc(-n5c(CCO)n[nH]c5=O)cc4Cl)C3)ncc(Cl)c12.

What is the InChIKey of N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[3-(2-hydroxyethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzamide?

The InChIKey is WDWQOIYVVJRMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N8O4/c22-13-7-11(31-15(4-6-32)27-28-21(31)34)1-2-12(13)20(33)26-10-3-5-30(9-10)19-17-16(14(23)8-25-19)18(24)29-35-17/h1-2,7-8,10,32H,3-6,9H2,(H2,24,29)(H,26,33)(H,28,34).

What are the key properties of N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[3-(2-hydroxyethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzamide?

N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[3-(2-hydroxyethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzamide has a molecular weight of 519.35 g/mol, XLogP of 1.53, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[3-(2-hydroxyethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzamide is sourced from PubChem (CID 118456977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).