N-[2-[3-(2-cyclopropyloxy-4-dimethylphosphanylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine

C30H34F4N3OPS — CID 177255321

About N-[2-[3-(2-cyclopropyloxy-4-dimethylphosphanylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine

N-[2-[3-(2-cyclopropyloxy-4-dimethylphosphanylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine (PubChem CID 177255321) has the molecular formula C30H34F4N3OPS and a molecular weight of 591.66 g/mol. Its IUPAC name is N-[2-[3-(2-cyclopropyloxy-4-dimethylphosphanylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine.

Molecular Properties

• Compound Name: N-[2-[3-(2-cyclopropyloxy-4-dimethylphosphanylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine
• PubChem CID: 177255321
• Molecular Formula: C30H34F4N3OPS
• Molecular Weight: 591.66 g/mol
• Exact Mass: 591.21
• IUPAC Name: N-[2-[3-(2-cyclopropyloxy-4-dimethylphosphanylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine
• SMILES: CN1CCC(Nc2cccc3c(CC(F)(F)F)c(C#CCNc4ccc(P(C)C)cc4OC4CC4)sc23)C(F)C1
• InChI: InChI=1S/C30H34F4N3OPS/c1-37-15-13-24(23(31)18-37)36-26-7-4-6-21-22(17-30(32,33)34)28(40-29(21)26)8-5-14-35-25-12-11-20(39(2)3)16-27(25)38-19-9-10-19/h4,6-7,11-12,16,19,23-24,35-36H,9-10,13-15,17-18H2,1-3H3
• InChIKey: QNGVCQSYOFBTRG-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 36.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-cyclopropyloxy-4-dimethylphosphanylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine?

The IUPAC name of N-[2-[3-(2-cyclopropyloxy-4-dimethylphosphanylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine (CID 177255321) is N-[2-[3-(2-cyclopropyloxy-4-dimethylphosphanylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine.

What is the SMILES notation for N-[2-[3-(2-cyclopropyloxy-4-dimethylphosphanylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine?

The canonical SMILES for N-[2-[3-(2-cyclopropyloxy-4-dimethylphosphanylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine is CN1CCC(Nc2cccc3c(CC(F)(F)F)c(C#CCNc4ccc(P(C)C)cc4OC4CC4)sc23)C(F)C1.

What is the InChIKey of N-[2-[3-(2-cyclopropyloxy-4-dimethylphosphanylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine?

The InChIKey is QNGVCQSYOFBTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4N3OPS/c1-37-15-13-24(23(31)18-37)36-26-7-4-6-21-22(17-30(32,33)34)28(40-29(21)26)8-5-14-35-25-12-11-20(39(2)3)16-27(25)38-19-9-10-19/h4,6-7,11-12,16,19,23-24,35-36H,9-10,13-15,17-18H2,1-3H3.

What are the key properties of N-[2-[3-(2-cyclopropyloxy-4-dimethylphosphanylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine?

N-[2-[3-(2-cyclopropyloxy-4-dimethylphosphanylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine has a molecular weight of 591.66 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(2-cyclopropyloxy-4-dimethylphosphanylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine is sourced from PubChem (CID 177255321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).