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

C30H34F4N3O2PS — CID 172535417

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

(3R,4S)-N-[2-[3-(2-cyclopropyloxy-4-dimethylphosphorylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine (PubChem CID 172535417) has the molecular formula C30H34F4N3O2PS and a molecular weight of 607.65 g/mol. Its IUPAC name is (3R,4S)-N-[2-[3-(2-cyclopropyloxy-4-dimethylphosphorylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine.

Molecular Properties

• Compound Name: (3R,4S)-N-[2-[3-(2-cyclopropyloxy-4-dimethylphosphorylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine
• PubChem CID: 172535417
• Molecular Formula: C30H34F4N3O2PS
• Molecular Weight: 607.65 g/mol
• Exact Mass: 607.20
• IUPAC Name: (3R,4S)-N-[2-[3-(2-cyclopropyloxy-4-dimethylphosphorylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine
• SMILES: CN1CC[C@H](Nc2cccc3c(CC(F)(F)F)c(C#CCNc4ccc(P(C)(C)=O)cc4OC4CC4)sc23)[C@H](F)C1
• InChI: InChI=1S/C30H34F4N3O2PS/c1-37-15-13-24(23(31)18-37)36-26-7-4-6-21-22(17-30(32,33)34)28(41-29(21)26)8-5-14-35-25-12-11-20(40(2,3)38)16-27(25)39-19-9-10-19/h4,6-7,11-12,16,19,23-24,35-36H,9-10,13-15,17-18H2,1-3H3/t23-,24+/m1/s1
• InChIKey: ZCWICGBJKVUHBM-RPWUZVMVSA-N
• XLogP: 6.71
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.65
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (3R,4S)-N-[2-[3-(2-cyclopropyloxy-4-dimethylphosphorylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine (CID 172535417) is (3R,4S)-N-[2-[3-(2-cyclopropyloxy-4-dimethylphosphorylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine.

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

The canonical SMILES for (3R,4S)-N-[2-[3-(2-cyclopropyloxy-4-dimethylphosphorylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine is CN1CC[C@H](Nc2cccc3c(CC(F)(F)F)c(C#CCNc4ccc(P(C)(C)=O)cc4OC4CC4)sc23)[C@H](F)C1.

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

The InChIKey is ZCWICGBJKVUHBM-RPWUZVMVSA-N. The full InChI is InChI=1S/C30H34F4N3O2PS/c1-37-15-13-24(23(31)18-37)36-26-7-4-6-21-22(17-30(32,33)34)28(41-29(21)26)8-5-14-35-25-12-11-20(40(2,3)38)16-27(25)39-19-9-10-19/h4,6-7,11-12,16,19,23-24,35-36H,9-10,13-15,17-18H2,1-3H3/t23-,24+/m1/s1.

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

(3R,4S)-N-[2-[3-(2-cyclopropyloxy-4-dimethylphosphorylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine has a molecular weight of 607.65 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-[2-[3-(2-cyclopropyloxy-4-dimethylphosphorylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine is sourced from PubChem (CID 172535417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).