(3R,4S)-3-fluoro-N-[2-[3-[2-methoxy-4-(oxetan-3-ylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine

C29H32F4N4O3S2 — CID 172535484

About (3R,4S)-3-fluoro-N-[2-[3-[2-methoxy-4-(oxetan-3-ylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine

(3R,4S)-3-fluoro-N-[2-[3-[2-methoxy-4-(oxetan-3-ylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine (PubChem CID 172535484) has the molecular formula C29H32F4N4O3S2 and a molecular weight of 624.73 g/mol. Its IUPAC name is (3R,4S)-3-fluoro-N-[2-[3-[2-methoxy-4-(oxetan-3-ylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine.

Molecular Properties

• Compound Name: (3R,4S)-3-fluoro-N-[2-[3-[2-methoxy-4-(oxetan-3-ylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine
• PubChem CID: 172535484
• Molecular Formula: C29H32F4N4O3S2
• Molecular Weight: 624.73 g/mol
• Exact Mass: 624.19
• IUPAC Name: (3R,4S)-3-fluoro-N-[2-[3-[2-methoxy-4-(oxetan-3-ylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine
• SMILES: [H]N=[S@@](=O)(c1ccc(NCC#Cc2sc3c(N[C@H]4CCN(C)C[C@H]4F)cccc3c2CC(F)(F)F)c(OC)c1)C1COC1
• InChI: InChI=1S/C29H32F4N4O3S2/c1-37-12-10-23(22(30)15-37)36-25-6-3-5-20-21(14-29(31,32)33)27(41-28(20)25)7-4-11-35-24-9-8-18(13-26(24)39-2)42(34,38)19-16-40-17-19/h3,5-6,8-9,13,19,22-23,34-36H,10-12,14-17H2,1-2H3/t22-,23+,42-/m1/s1
• InChIKey: RTWRIVNTCNBPOV-WWLDWTJPSA-N
• XLogP: 5.74
• TPSA: 86.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.73
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-fluoro-N-[2-[3-[2-methoxy-4-(oxetan-3-ylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine?

The IUPAC name of (3R,4S)-3-fluoro-N-[2-[3-[2-methoxy-4-(oxetan-3-ylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine (CID 172535484) is (3R,4S)-3-fluoro-N-[2-[3-[2-methoxy-4-(oxetan-3-ylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine.

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

The canonical SMILES for (3R,4S)-3-fluoro-N-[2-[3-[2-methoxy-4-(oxetan-3-ylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine is [H]N=[S@@](=O)(c1ccc(NCC#Cc2sc3c(N[C@H]4CCN(C)C[C@H]4F)cccc3c2CC(F)(F)F)c(OC)c1)C1COC1.

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

The InChIKey is RTWRIVNTCNBPOV-WWLDWTJPSA-N. The full InChI is InChI=1S/C29H32F4N4O3S2/c1-37-12-10-23(22(30)15-37)36-25-6-3-5-20-21(14-29(31,32)33)27(41-28(20)25)7-4-11-35-24-9-8-18(13-26(24)39-2)42(34,38)19-16-40-17-19/h3,5-6,8-9,13,19,22-23,34-36H,10-12,14-17H2,1-2H3/t22-,23+,42-/m1/s1.

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

(3R,4S)-3-fluoro-N-[2-[3-[2-methoxy-4-(oxetan-3-ylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine has a molecular weight of 624.73 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-fluoro-N-[2-[3-[2-methoxy-4-(oxetan-3-ylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 172535484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).