2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid

C20H18BrClF5N3O2S2 — CID 175971983

About 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid

2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid (PubChem CID 175971983) has the molecular formula C20H18BrClF5N3O2S2 and a molecular weight of 606.86 g/mol. Its IUPAC name is 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-3-bromo-5-chloro-N-(thiophen-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-difluorocyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 175971983
• Molecular Formula: C20H18BrClF5N3O2S2
• Molecular Weight: 606.86 g/mol
• Exact Mass: 604.96
• IUPAC Name: 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid
• SMILES: N[C@@H]1CCCC(F)(F)[C@@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1Br.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H17BrClF2N3S2.C2HF3O2/c19-14-15-16(27-17(14)13-10(23)4-1-5-18(13,21)22)11(7-12(20)25-15)24-8-9-3-2-6-26-9;3-2(4,5)1(6)7/h2-3,6-7,10,13H,1,4-5,8,23H2,(H,24,25);(H,6,7)/t10-,13+;/m1./s1
• InChIKey: XERSGVRPDZQSNL-HTKOBJQYSA-N
• XLogP: 7.25
• TPSA: 88.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.86
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-3-bromo-5-chloro-N-(thiophen-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-difluorocyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid (CID 175971983) is 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-3-bromo-5-chloro-N-(thiophen-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-difluorocyclohexyl]-3-bromo-5-chloro-N-(thiophen-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-difluorocyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid is N[C@@H]1CCCC(F)(F)[C@@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1Br.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid?

The InChIKey is XERSGVRPDZQSNL-HTKOBJQYSA-N. The full InChI is InChI=1S/C18H17BrClF2N3S2.C2HF3O2/c19-14-15-16(27-17(14)13-10(23)4-1-5-18(13,21)22)11(7-12(20)25-15)24-8-9-3-2-6-26-9;3-2(4,5)1(6)7/h2-3,6-7,10,13H,1,4-5,8,23H2,(H,24,25);(H,6,7)/t10-,13+;/m1./s1.

What are the key properties of 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid?

2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid has a molecular weight of 606.86 g/mol, XLogP of 7.25, 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-difluorocyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175971983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).