N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(6-imino-1-methanimidoyl-3-pyridinyl)benzamide

C23H20Cl2N8O2 — CID 167106495

About N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(6-imino-1-methanimidoyl-3-pyridinyl)benzamide

N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(6-imino-1-methanimidoyl-3-pyridinyl)benzamide (PubChem CID 167106495) has the molecular formula C23H20Cl2N8O2 and a molecular weight of 511.37 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-(6-imino-1-methanimidoyl-3-pyridinyl)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-(6-imino-1-methanimidoyl-3-pyridinyl)benzamide
• PubChem CID: 167106495
• Molecular Formula: C23H20Cl2N8O2
• Molecular Weight: 511.37 g/mol
• Exact Mass: 510.11
• IUPAC Name: N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(6-imino-1-methanimidoyl-3-pyridinyl)benzamide
• SMILES: [H]/N=C/n1cc(-c2ccc(C(=O)N[C@@H]3CCN(c4ncc(Cl)c5c(N)noc45)C3)c(Cl)c2)cc/c1=N\[H]
• InChI: InChI=1S/C23H20Cl2N8O2/c24-16-7-12(13-2-4-18(27)33(9-13)11-26)1-3-15(16)23(34)30-14-5-6-32(10-14)22-20-19(17(25)8-29-22)21(28)31-35-20/h1-4,7-9,11,14,26-27H,5-6,10H2,(H2,28,31)(H,30,34)/b26-11+,27-18+/t14-/m1/s1
• InChIKey: JCGVDAGWHWMWNR-LJXDGYBNSA-N
• XLogP: 3.52
• TPSA: 149.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.37
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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-(6-imino-1-methanimidoyl-3-pyridinyl)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-(6-imino-1-methanimidoyl-3-pyridinyl)benzamide (CID 167106495) is N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(6-imino-1-methanimidoyl-3-pyridinyl)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-(6-imino-1-methanimidoyl-3-pyridinyl)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-(6-imino-1-methanimidoyl-3-pyridinyl)benzamide is [H]/N=C/n1cc(-c2ccc(C(=O)N[C@@H]3CCN(c4ncc(Cl)c5c(N)noc45)C3)c(Cl)c2)cc/c1=N\[H].

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-(6-imino-1-methanimidoyl-3-pyridinyl)benzamide?

The InChIKey is JCGVDAGWHWMWNR-LJXDGYBNSA-N. The full InChI is InChI=1S/C23H20Cl2N8O2/c24-16-7-12(13-2-4-18(27)33(9-13)11-26)1-3-15(16)23(34)30-14-5-6-32(10-14)22-20-19(17(25)8-29-22)21(28)31-35-20/h1-4,7-9,11,14,26-27H,5-6,10H2,(H2,28,31)(H,30,34)/b26-11+,27-18+/t14-/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-(6-imino-1-methanimidoyl-3-pyridinyl)benzamide?

N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(6-imino-1-methanimidoyl-3-pyridinyl)benzamide has a molecular weight of 511.37 g/mol, XLogP of 3.52, 5 rotatable bonds, 4 hydrogen bond donors, and 9 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-(6-imino-1-methanimidoyl-3-pyridinyl)benzamide is sourced from PubChem (CID 167106495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).