2-[(1R,6R)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid

C20H18Cl2F3N3O3S — CID 175972069

About 2-[(1R,6R)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid

2-[(1R,6R)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid (PubChem CID 175972069) has the molecular formula C20H18Cl2F3N3O3S and a molecular weight of 514.39 g/mol. Its IUPAC name is 2-[(1R,6R)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(1R,6R)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 175972069
• Molecular Formula: C20H18Cl2F3N3O3S
• Molecular Weight: 514.39 g/mol
• Exact Mass: 513.08
• IUPAC Name: 2-[(1R,6R)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[2H]C1=C([2H])C([2H])([2H])[C@@H](c2sc3c(NCc4ccco4)cc(Cl)nc3c2Cl)[C@H](N)C1([2H])[2H]
• InChI: InChI=1S/C18H17Cl2N3OS.C2HF3O2/c19-14-8-13(22-9-10-4-3-7-24-10)18-16(23-14)15(20)17(25-18)11-5-1-2-6-12(11)21;3-2(4,5)1(6)7/h1-4,7-8,11-12H,5-6,9,21H2,(H,22,23);(H,6,7)/t11-,12-;/m1./s1/i1D,2D,5D2,6D2
• InChIKey: ICOLMJGHSJYHJP-QJKSEAIRSA-N
• XLogP: 6.20
• TPSA: 101.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.39
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6R)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(1R,6R)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid (CID 175972069) is 2-[(1R,6R)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(1R,6R)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(1R,6R)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[2H]C1=C([2H])C([2H])([2H])[C@@H](c2sc3c(NCc4ccco4)cc(Cl)nc3c2Cl)[C@H](N)C1([2H])[2H].

What is the InChIKey of 2-[(1R,6R)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid?

The InChIKey is ICOLMJGHSJYHJP-QJKSEAIRSA-N. The full InChI is InChI=1S/C18H17Cl2N3OS.C2HF3O2/c19-14-8-13(22-9-10-4-3-7-24-10)18-16(23-14)15(20)17(25-18)11-5-1-2-6-12(11)21;3-2(4,5)1(6)7/h1-4,7-8,11-12H,5-6,9,21H2,(H,22,23);(H,6,7)/t11-,12-;/m1./s1/i1D,2D,5D2,6D2;.

What are the key properties of 2-[(1R,6R)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid?

2-[(1R,6R)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid has a molecular weight of 514.39 g/mol, XLogP of 6.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,6R)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175972069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).