1-tert-butyl-N-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]pyrrole-3-carboxamide

C28H32F4N4OS — CID 175558207

About 1-tert-butyl-N-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]pyrrole-3-carboxamide

1-tert-butyl-N-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]pyrrole-3-carboxamide (PubChem CID 175558207) has the molecular formula C28H32F4N4OS and a molecular weight of 548.65 g/mol. Its IUPAC name is 1-tert-butyl-N-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]pyrrole-3-carboxamide
• PubChem CID: 175558207
• Molecular Formula: C28H32F4N4OS
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.22
• IUPAC Name: 1-tert-butyl-N-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]pyrrole-3-carboxamide
• SMILES: CN1CCC(Nc2cccc3c(C(F)C(F)F)c(C#CCNC(=O)c4ccn(C(C)(C)C)c4)sc23)C(F)C1
• InChI: InChI=1S/C28H32F4N4OS/c1-28(2,3)36-14-10-17(15-36)27(37)33-12-6-9-22-23(24(30)26(31)32)18-7-5-8-21(25(18)38-22)34-20-11-13-35(4)16-19(20)29/h5,7-8,10,14-15,19-20,24,26,34H,11-13,16H2,1-4H3,(H,33,37)
• InChIKey: HRIHCILZUAKMPL-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 49.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]pyrrole-3-carboxamide?

The IUPAC name of 1-tert-butyl-N-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]pyrrole-3-carboxamide (CID 175558207) is 1-tert-butyl-N-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]pyrrole-3-carboxamide.

What is the SMILES notation for 1-tert-butyl-N-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]pyrrole-3-carboxamide?

The canonical SMILES for 1-tert-butyl-N-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]pyrrole-3-carboxamide is CN1CCC(Nc2cccc3c(C(F)C(F)F)c(C#CCNC(=O)c4ccn(C(C)(C)C)c4)sc23)C(F)C1.

What is the InChIKey of 1-tert-butyl-N-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]pyrrole-3-carboxamide?

The InChIKey is HRIHCILZUAKMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4N4OS/c1-28(2,3)36-14-10-17(15-36)27(37)33-12-6-9-22-23(24(30)26(31)32)18-7-5-8-21(25(18)38-22)34-20-11-13-35(4)16-19(20)29/h5,7-8,10,14-15,19-20,24,26,34H,11-13,16H2,1-4H3,(H,33,37).

What are the key properties of 1-tert-butyl-N-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]pyrrole-3-carboxamide?

1-tert-butyl-N-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]pyrrole-3-carboxamide has a molecular weight of 548.65 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]pyrrole-3-carboxamide is sourced from PubChem (CID 175558207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).