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

C20H17Cl2F3N8O2 — CID 162595114

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

N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[methanimidoyl-(2,2,2-trifluoroethanimidoyl)amino]benzamide (PubChem CID 162595114) has the molecular formula C20H17Cl2F3N8O2 and a molecular weight of 529.31 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-[methanimidoyl-(2,2,2-trifluoroethanimidoyl)amino]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-[methanimidoyl-(2,2,2-trifluoroethanimidoyl)amino]benzamide
• PubChem CID: 162595114
• Molecular Formula: C20H17Cl2F3N8O2
• Molecular Weight: 529.31 g/mol
• Exact Mass: 528.08
• IUPAC Name: N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[methanimidoyl-(2,2,2-trifluoroethanimidoyl)amino]benzamide
• SMILES: [H]/N=C/N(/C(=N/[H])C(F)(F)F)c1ccc(C(=O)N[C@@H]2CCN(c3ncc(Cl)c4c(N)noc34)C2)c(Cl)c1
• InChI: InChI=1S/C20H17Cl2F3N8O2/c21-12-5-10(33(8-26)19(28)20(23,24)25)1-2-11(12)18(34)30-9-3-4-32(7-9)17-15-14(13(22)6-29-17)16(27)31-35-15/h1-2,5-6,8-9,26,28H,3-4,7H2,(H2,27,31)(H,30,34)/b26-8+,28-19+/t9-/m1/s1
• InChIKey: JEDHQQPFUGOMFE-FRPBNFRNSA-N
• XLogP: 4.07
• TPSA: 148.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.31
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[methanimidoyl-(2,2,2-trifluoroethanimidoyl)amino]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-[methanimidoyl-(2,2,2-trifluoroethanimidoyl)amino]benzamide (CID 162595114) is N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[methanimidoyl-(2,2,2-trifluoroethanimidoyl)amino]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-[methanimidoyl-(2,2,2-trifluoroethanimidoyl)amino]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-[methanimidoyl-(2,2,2-trifluoroethanimidoyl)amino]benzamide is [H]/N=C/N(/C(=N/[H])C(F)(F)F)c1ccc(C(=O)N[C@@H]2CCN(c3ncc(Cl)c4c(N)noc34)C2)c(Cl)c1.

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-[methanimidoyl-(2,2,2-trifluoroethanimidoyl)amino]benzamide?

The InChIKey is JEDHQQPFUGOMFE-FRPBNFRNSA-N. The full InChI is InChI=1S/C20H17Cl2F3N8O2/c21-12-5-10(33(8-26)19(28)20(23,24)25)1-2-11(12)18(34)30-9-3-4-32(7-9)17-15-14(13(22)6-29-17)16(27)31-35-15/h1-2,5-6,8-9,26,28H,3-4,7H2,(H2,27,31)(H,30,34)/b26-8+,28-19+/t9-/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-[methanimidoyl-(2,2,2-trifluoroethanimidoyl)amino]benzamide?

N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[methanimidoyl-(2,2,2-trifluoroethanimidoyl)amino]benzamide has a molecular weight of 529.31 g/mol, XLogP of 4.07, 5 rotatable bonds, 4 hydrogen bond donors, and 8 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-[methanimidoyl-(2,2,2-trifluoroethanimidoyl)amino]benzamide is sourced from PubChem (CID 162595114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).