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

C20H18Cl2N8O3 — CID 118456920

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

N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzamide (PubChem CID 118456920) has the molecular formula C20H18Cl2N8O3 and a molecular weight of 489.32 g/mol. Its IUPAC name is N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzamide.

Molecular Properties

• Compound Name: N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzamide
• PubChem CID: 118456920
• Molecular Formula: C20H18Cl2N8O3
• Molecular Weight: 489.32 g/mol
• Exact Mass: 488.09
• IUPAC Name: N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzamide
• SMILES: Cn1ncn(-c2ccc(C(=O)N[C@@H]3CCN(c4ncc(Cl)c5c(N)noc45)C3)c(Cl)c2)c1=O
• InChI: InChI=1S/C20H18Cl2N8O3/c1-28-20(32)30(9-25-28)11-2-3-12(13(21)6-11)19(31)26-10-4-5-29(8-10)18-16-15(14(22)7-24-18)17(23)27-33-16/h2-3,6-7,9-10H,4-5,8H2,1H3,(H2,23,27)(H,26,31)/t10-/m1/s1
• InChIKey: XRSYEDBIHQMIFZ-SNVBAGLBSA-N
• XLogP: 2.00
• TPSA: 137.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.32
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzamide (CID 118456920) is N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzamide.

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

The canonical SMILES for N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzamide is Cn1ncn(-c2ccc(C(=O)N[C@@H]3CCN(c4ncc(Cl)c5c(N)noc45)C3)c(Cl)c2)c1=O.

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

The InChIKey is XRSYEDBIHQMIFZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H18Cl2N8O3/c1-28-20(32)30(9-25-28)11-2-3-12(13(21)6-11)19(31)26-10-4-5-29(8-10)18-16-15(14(22)7-24-18)17(23)27-33-16/h2-3,6-7,9-10H,4-5,8H2,1H3,(H2,23,27)(H,26,31)/t10-/m1/s1.

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

N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzamide has a molecular weight of 489.32 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 118456920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).