(3S,4S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(4-fluorophenyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine

C32H34F2N3O2PS — CID 172536000

About (3S,4S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(4-fluorophenyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine

(3S,4S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(4-fluorophenyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine (PubChem CID 172536000) has the molecular formula C32H34F2N3O2PS and a molecular weight of 593.68 g/mol. Its IUPAC name is (3S,4S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(4-fluorophenyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine.

Molecular Properties

• Compound Name: (3S,4S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(4-fluorophenyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine
• PubChem CID: 172536000
• Molecular Formula: C32H34F2N3O2PS
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.21
• IUPAC Name: (3S,4S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(4-fluorophenyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine
• SMILES: COc1cc(P(C)(C)=O)ccc1NCC#Cc1sc2c(N[C@H]3CCN(C)C[C@@H]3F)cccc2c1-c1ccc(F)cc1
• InChI: InChI=1S/C32H34F2N3O2PS/c1-37-18-16-26(25(34)20-37)36-28-8-5-7-24-31(21-10-12-22(33)13-11-21)30(41-32(24)28)9-6-17-35-27-15-14-23(40(3,4)38)19-29(27)39-2/h5,7-8,10-15,19,25-26,35-36H,16-18,20H2,1-4H3/t25-,26-/m0/s1
• InChIKey: CKCIRMGTEMRBQY-UIOOFZCWSA-N
• XLogP: 6.88
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	6.88
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 (3S,4S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(4-fluorophenyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine?

The IUPAC name of (3S,4S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(4-fluorophenyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine (CID 172536000) is (3S,4S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(4-fluorophenyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine.

What is the SMILES notation for (3S,4S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(4-fluorophenyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine?

The canonical SMILES for (3S,4S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(4-fluorophenyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine is COc1cc(P(C)(C)=O)ccc1NCC#Cc1sc2c(N[C@H]3CCN(C)C[C@@H]3F)cccc2c1-c1ccc(F)cc1.

What is the InChIKey of (3S,4S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(4-fluorophenyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine?

The InChIKey is CKCIRMGTEMRBQY-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H34F2N3O2PS/c1-37-18-16-26(25(34)20-37)36-28-8-5-7-24-31(21-10-12-22(33)13-11-21)30(41-32(24)28)9-6-17-35-27-15-14-23(40(3,4)38)19-29(27)39-2/h5,7-8,10-15,19,25-26,35-36H,16-18,20H2,1-4H3/t25-,26-/m0/s1.

What are the key properties of (3S,4S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(4-fluorophenyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine?

(3S,4S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(4-fluorophenyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine has a molecular weight of 593.68 g/mol, XLogP of 6.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(4-fluorophenyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine is sourced from PubChem (CID 172536000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).