6-dimethylphosphoryl-N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methoxypyridin-3-amine

C27H31F4N4O2PS — CID 171851864

About 6-dimethylphosphoryl-N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methoxypyridin-3-amine

6-dimethylphosphoryl-N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methoxypyridin-3-amine (PubChem CID 171851864) has the molecular formula C27H31F4N4O2PS and a molecular weight of 582.60 g/mol. Its IUPAC name is 6-dimethylphosphoryl-N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methoxypyridin-3-amine.

Molecular Properties

• Compound Name: 6-dimethylphosphoryl-N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methoxypyridin-3-amine
• PubChem CID: 171851864
• Molecular Formula: C27H31F4N4O2PS
• Molecular Weight: 582.60 g/mol
• Exact Mass: 582.18
• IUPAC Name: 6-dimethylphosphoryl-N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methoxypyridin-3-amine
• SMILES: COc1cc(P(C)(C)=O)ncc1NCC#Cc1sc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2c1CC(F)(F)F
• InChI: InChI=1S/C27H31F4N4O2PS/c1-35-12-10-20(19(28)16-35)34-21-8-5-7-17-18(14-27(29,30)31)24(39-26(17)21)9-6-11-32-22-15-33-25(38(3,4)36)13-23(22)37-2/h5,7-8,13,15,19-20,32,34H,10-12,14,16H2,1-4H3/t19-,20+/m0/s1
• InChIKey: SGVWREWFFLXIAF-VQTJNVASSA-N
• XLogP: 5.58
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.60
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 6-dimethylphosphoryl-N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methoxypyridin-3-amine?

The IUPAC name of 6-dimethylphosphoryl-N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methoxypyridin-3-amine (CID 171851864) is 6-dimethylphosphoryl-N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methoxypyridin-3-amine.

What is the SMILES notation for 6-dimethylphosphoryl-N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methoxypyridin-3-amine?

The canonical SMILES for 6-dimethylphosphoryl-N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methoxypyridin-3-amine is COc1cc(P(C)(C)=O)ncc1NCC#Cc1sc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2c1CC(F)(F)F.

What is the InChIKey of 6-dimethylphosphoryl-N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methoxypyridin-3-amine?

The InChIKey is SGVWREWFFLXIAF-VQTJNVASSA-N. The full InChI is InChI=1S/C27H31F4N4O2PS/c1-35-12-10-20(19(28)16-35)34-21-8-5-7-17-18(14-27(29,30)31)24(39-26(17)21)9-6-11-32-22-15-33-25(38(3,4)36)13-23(22)37-2/h5,7-8,13,15,19-20,32,34H,10-12,14,16H2,1-4H3/t19-,20+/m0/s1.

What are the key properties of 6-dimethylphosphoryl-N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methoxypyridin-3-amine?

6-dimethylphosphoryl-N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methoxypyridin-3-amine has a molecular weight of 582.60 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-dimethylphosphoryl-N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methoxypyridin-3-amine is sourced from PubChem (CID 171851864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).