tert-butyl N-[2-cyano-4-(methylcarbamoyl)phenyl]-N-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]carbamate

C32H34F4N6O3S — CID 171531156

About tert-butyl N-[2-cyano-4-(methylcarbamoyl)phenyl]-N-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]carbamate

tert-butyl N-[2-cyano-4-(methylcarbamoyl)phenyl]-N-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]carbamate (PubChem CID 171531156) has the molecular formula C32H34F4N6O3S and a molecular weight of 658.72 g/mol. Its IUPAC name is tert-butyl N-[2-cyano-4-(methylcarbamoyl)phenyl]-N-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-cyano-4-(methylcarbamoyl)phenyl]-N-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]carbamate
• PubChem CID: 171531156
• Molecular Formula: C32H34F4N6O3S
• Molecular Weight: 658.72 g/mol
• Exact Mass: 658.23
• IUPAC Name: tert-butyl N-[2-cyano-4-(methylcarbamoyl)phenyl]-N-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]carbamate
• SMILES: CNC(=O)c1ccc(N(CC#Cc2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccn3c2SC(F)(F)F)C(=O)OC(C)(C)C)c(C#N)c1
• InChI: InChI=1S/C32H34F4N6O3S/c1-31(2,3)45-30(44)42(26-11-10-20(28(43)38-4)16-22(26)18-37)14-6-8-21-17-27-25(39-24-12-15-40(5)19-23(24)33)9-7-13-41(27)29(21)46-32(34,35)36/h7,9-11,13,16-17,23-24,39H,12,14-15,19H2,1-5H3,(H,38,43)/t23-,24+/m0/s1
• InChIKey: SENRALCPRHMVCR-BJKOFHAPSA-N
• XLogP: 6.03
• TPSA: 102.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.72
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
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 tert-butyl N-[2-cyano-4-(methylcarbamoyl)phenyl]-N-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]carbamate?

The IUPAC name of tert-butyl N-[2-cyano-4-(methylcarbamoyl)phenyl]-N-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]carbamate (CID 171531156) is tert-butyl N-[2-cyano-4-(methylcarbamoyl)phenyl]-N-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-cyano-4-(methylcarbamoyl)phenyl]-N-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]carbamate?

The canonical SMILES for tert-butyl N-[2-cyano-4-(methylcarbamoyl)phenyl]-N-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]carbamate is CNC(=O)c1ccc(N(CC#Cc2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccn3c2SC(F)(F)F)C(=O)OC(C)(C)C)c(C#N)c1.

What is the InChIKey of tert-butyl N-[2-cyano-4-(methylcarbamoyl)phenyl]-N-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]carbamate?

The InChIKey is SENRALCPRHMVCR-BJKOFHAPSA-N. The full InChI is InChI=1S/C32H34F4N6O3S/c1-31(2,3)45-30(44)42(26-11-10-20(28(43)38-4)16-22(26)18-37)14-6-8-21-17-27-25(39-24-12-15-40(5)19-23(24)33)9-7-13-41(27)29(21)46-32(34,35)36/h7,9-11,13,16-17,23-24,39H,12,14-15,19H2,1-5H3,(H,38,43)/t23-,24+/m0/s1.

What are the key properties of tert-butyl N-[2-cyano-4-(methylcarbamoyl)phenyl]-N-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]carbamate?

tert-butyl N-[2-cyano-4-(methylcarbamoyl)phenyl]-N-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]carbamate has a molecular weight of 658.72 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-cyano-4-(methylcarbamoyl)phenyl]-N-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]carbamate is sourced from PubChem (CID 171531156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).