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

C25H23BrClF3N4O2S2 — CID 175971950

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

2-[(2R,3S)-3-amino-1-phenylpiperidin-2-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid (PubChem CID 175971950) has the molecular formula C25H23BrClF3N4O2S2 and a molecular weight of 647.97 g/mol. Its IUPAC name is 2-[(2R,3S)-3-amino-1-phenylpiperidin-2-yl]-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-[(2R,3S)-3-amino-1-phenylpiperidin-2-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 175971950
• Molecular Formula: C25H23BrClF3N4O2S2
• Molecular Weight: 647.97 g/mol
• Exact Mass: 646.01
• IUPAC Name: 2-[(2R,3S)-3-amino-1-phenylpiperidin-2-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid
• SMILES: N[C@H]1CCCN(c2ccccc2)[C@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1Br.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H22BrClN4S2.C2HF3O2/c24-19-20-22(17(12-18(25)28-20)27-13-15-8-5-11-30-15)31-23(19)21-16(26)9-4-10-29(21)14-6-2-1-3-7-14;3-2(4,5)1(6)7/h1-3,5-8,11-12,16,21H,4,9-10,13,26H2,(H,27,28);(H,6,7)/t16-,21+;/m0./s1
• InChIKey: VHUSMFCUQXAVBD-SWSMCDPZSA-N
• XLogP: 7.69
• TPSA: 91.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.97
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-amino-1-phenylpiperidin-2-yl]-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-[(2R,3S)-3-amino-1-phenylpiperidin-2-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid (CID 175971950) is 2-[(2R,3S)-3-amino-1-phenylpiperidin-2-yl]-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-[(2R,3S)-3-amino-1-phenylpiperidin-2-yl]-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-[(2R,3S)-3-amino-1-phenylpiperidin-2-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid is N[C@H]1CCCN(c2ccccc2)[C@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1Br.O=C(O)C(F)(F)F.

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

The InChIKey is VHUSMFCUQXAVBD-SWSMCDPZSA-N. The full InChI is InChI=1S/C23H22BrClN4S2.C2HF3O2/c24-19-20-22(17(12-18(25)28-20)27-13-15-8-5-11-30-15)31-23(19)21-16(26)9-4-10-29(21)14-6-2-1-3-7-14;3-2(4,5)1(6)7/h1-3,5-8,11-12,16,21H,4,9-10,13,26H2,(H,27,28);(H,6,7)/t16-,21+;/m0./s1.

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

2-[(2R,3S)-3-amino-1-phenylpiperidin-2-yl]-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 647.97 g/mol, XLogP of 7.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S)-3-amino-1-phenylpiperidin-2-yl]-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 175971950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).