4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-[(2R)-2-hydroxypropyl]-3-methoxybenzamide

C29H33F4N5O3S — CID 171531418

About 4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-[(2R)-2-hydroxypropyl]-3-methoxybenzamide

4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-[(2R)-2-hydroxypropyl]-3-methoxybenzamide (PubChem CID 171531418) has the molecular formula C29H33F4N5O3S and a molecular weight of 607.67 g/mol. Its IUPAC name is 4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-[(2R)-2-hydroxypropyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-[(2R)-2-hydroxypropyl]-3-methoxybenzamide
• PubChem CID: 171531418
• Molecular Formula: C29H33F4N5O3S
• Molecular Weight: 607.67 g/mol
• Exact Mass: 607.22
• IUPAC Name: 4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-[(2R)-2-hydroxypropyl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NC[C@@H](C)O)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccn2c1SC(F)(F)F
• InChI: InChI=1S/C29H33F4N5O3S/c1-18(39)16-35-27(40)19-8-9-24(26(15-19)41-3)34-11-4-6-20-14-25-23(36-22-10-13-37(2)17-21(22)30)7-5-12-38(25)28(20)42-29(31,32)33/h5,7-9,12,14-15,18,21-22,34,36,39H,10-11,13,16-17H2,1-3H3,(H,35,40)/t18-,21+,22-/m1/s1
• InChIKey: FSKVXMVLXKZMDE-BVYCBKJFSA-N
• XLogP: 4.59
• TPSA: 90.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.67
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
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 4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-[(2R)-2-hydroxypropyl]-3-methoxybenzamide?

The IUPAC name of 4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-[(2R)-2-hydroxypropyl]-3-methoxybenzamide (CID 171531418) is 4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-[(2R)-2-hydroxypropyl]-3-methoxybenzamide.

What is the SMILES notation for 4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-[(2R)-2-hydroxypropyl]-3-methoxybenzamide?

The canonical SMILES for 4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-[(2R)-2-hydroxypropyl]-3-methoxybenzamide is COc1cc(C(=O)NC[C@@H](C)O)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccn2c1SC(F)(F)F.

What is the InChIKey of 4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-[(2R)-2-hydroxypropyl]-3-methoxybenzamide?

The InChIKey is FSKVXMVLXKZMDE-BVYCBKJFSA-N. The full InChI is InChI=1S/C29H33F4N5O3S/c1-18(39)16-35-27(40)19-8-9-24(26(15-19)41-3)34-11-4-6-20-14-25-23(36-22-10-13-37(2)17-21(22)30)7-5-12-38(25)28(20)42-29(31,32)33/h5,7-9,12,14-15,18,21-22,34,36,39H,10-11,13,16-17H2,1-3H3,(H,35,40)/t18-,21+,22-/m1/s1.

What are the key properties of 4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-[(2R)-2-hydroxypropyl]-3-methoxybenzamide?

4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-[(2R)-2-hydroxypropyl]-3-methoxybenzamide has a molecular weight of 607.67 g/mol, XLogP of 4.59, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-[(2R)-2-hydroxypropyl]-3-methoxybenzamide is sourced from PubChem (CID 171531418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).