5-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide

C27H29F4N5O2S — CID 172535604

About 5-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide

5-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide (PubChem CID 172535604) has the molecular formula C27H29F4N5O2S and a molecular weight of 563.62 g/mol. Its IUPAC name is 5-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide
• PubChem CID: 172535604
• Molecular Formula: C27H29F4N5O2S
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.20
• IUPAC Name: 5-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(OC)c(NCC#Cc2sc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccc3c2CC(F)(F)F)cn1
• InChI: InChI=1S/C27H29F4N5O2S/c1-32-26(37)21-12-23(38-3)22(14-34-21)33-10-5-8-24-17(13-27(29,30)31)16-6-4-7-20(25(16)39-24)35-19-9-11-36(2)15-18(19)28/h4,6-7,12,14,18-19,33,35H,9-11,13,15H2,1-3H3,(H,32,37)/t18-,19+/m0/s1
• InChIKey: KCAUYQXJLNFYOG-RBUKOAKNSA-N
• XLogP: 4.69
• TPSA: 78.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide?

The IUPAC name of 5-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide (CID 172535604) is 5-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 5-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide?

The canonical SMILES for 5-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(OC)c(NCC#Cc2sc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccc3c2CC(F)(F)F)cn1.

What is the InChIKey of 5-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide?

The InChIKey is KCAUYQXJLNFYOG-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H29F4N5O2S/c1-32-26(37)21-12-23(38-3)22(14-34-21)33-10-5-8-24-17(13-27(29,30)31)16-6-4-7-20(25(16)39-24)35-19-9-11-36(2)15-18(19)28/h4,6-7,12,14,18-19,33,35H,9-11,13,15H2,1-3H3,(H,32,37)/t18-,19+/m0/s1.

What are the key properties of 5-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide?

5-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide has a molecular weight of 563.62 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 172535604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).