N-[3-[7-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-2-methoxy-6-(methylsulfonimidoyl)pyridin-3-amine

C26H29F4N5O2S2 — CID 172536044

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

N-[3-[7-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-2-methoxy-6-(methylsulfonimidoyl)pyridin-3-amine (PubChem CID 172536044) has the molecular formula C26H29F4N5O2S2 and a molecular weight of 583.68 g/mol. Its IUPAC name is N-[3-[7-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-2-methoxy-6-(methylsulfonimidoyl)pyridin-3-amine.

Molecular Properties

• Compound Name: N-[3-[7-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-2-methoxy-6-(methylsulfonimidoyl)pyridin-3-amine
• PubChem CID: 172536044
• Molecular Formula: C26H29F4N5O2S2
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.17
• IUPAC Name: N-[3-[7-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-2-methoxy-6-(methylsulfonimidoyl)pyridin-3-amine
• SMILES: [H]N=[S@@](C)(=O)c1ccc(NCC#Cc2sc3c(N[C@H]4CCN(C)C[C@@H]4F)cccc3c2CC(F)(F)F)c(OC)n1
• InChI: InChI=1S/C26H29F4N5O2S2/c1-35-13-11-19(18(27)15-35)33-20-7-4-6-16-17(14-26(28,29)30)22(38-24(16)20)8-5-12-32-21-9-10-23(39(3,31)36)34-25(21)37-2/h4,6-7,9-10,18-19,31-33H,11-15H2,1-3H3/t18-,19-,39-/m0/s1
• InChIKey: IEISXQPDEHMZRC-UIVWNKHNSA-N
• XLogP: 5.36
• TPSA: 90.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	5.36
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 N-[3-[7-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-2-methoxy-6-(methylsulfonimidoyl)pyridin-3-amine?

The IUPAC name of N-[3-[7-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-2-methoxy-6-(methylsulfonimidoyl)pyridin-3-amine (CID 172536044) is N-[3-[7-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-2-methoxy-6-(methylsulfonimidoyl)pyridin-3-amine.

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

The canonical SMILES for N-[3-[7-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-2-methoxy-6-(methylsulfonimidoyl)pyridin-3-amine is [H]N=[S@@](C)(=O)c1ccc(NCC#Cc2sc3c(N[C@H]4CCN(C)C[C@@H]4F)cccc3c2CC(F)(F)F)c(OC)n1.

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

The InChIKey is IEISXQPDEHMZRC-UIVWNKHNSA-N. The full InChI is InChI=1S/C26H29F4N5O2S2/c1-35-13-11-19(18(27)15-35)33-20-7-4-6-16-17(14-26(28,29)30)22(38-24(16)20)8-5-12-32-21-9-10-23(39(3,31)36)34-25(21)37-2/h4,6-7,9-10,18-19,31-33H,11-15H2,1-3H3/t18-,19-,39-/m0/s1.

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

N-[3-[7-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-2-methoxy-6-(methylsulfonimidoyl)pyridin-3-amine has a molecular weight of 583.68 g/mol, XLogP of 5.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-2-methoxy-6-(methylsulfonimidoyl)pyridin-3-amine is sourced from PubChem (CID 172536044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).