[[2-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxybenzoyl]-methylamino] 2,2,2-trifluoroacetate

C28H26F7N5O4S — CID 178182314

About [[2-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxybenzoyl]-methylamino] 2,2,2-trifluoroacetate

[[2-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxybenzoyl]-methylamino] 2,2,2-trifluoroacetate (PubChem CID 178182314) has the molecular formula C28H26F7N5O4S and a molecular weight of 661.60 g/mol. Its IUPAC name is [[2-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxybenzoyl]-methylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[2-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxybenzoyl]-methylamino] 2,2,2-trifluoroacetate
• PubChem CID: 178182314
• Molecular Formula: C28H26F7N5O4S
• Molecular Weight: 661.60 g/mol
• Exact Mass: 661.16
• IUPAC Name: [[2-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxybenzoyl]-methylamino] 2,2,2-trifluoroacetate
• SMILES: COc1ccc(C(=O)N(C)OC(=O)C(F)(F)F)c(NCC#Cc2cc3c(N[C@@H]4CCNC[C@@H]4F)cccn3c2SC(F)(F)F)c1
• InChI: InChI=1S/C28H26F7N5O4S/c1-39(44-26(42)27(30,31)32)24(41)18-8-7-17(43-2)14-22(18)37-10-3-5-16-13-23-21(38-20-9-11-36-15-19(20)29)6-4-12-40(23)25(16)45-28(33,34)35/h4,6-8,12-14,19-20,36-38H,9-11,15H2,1-2H3/t19-,20+/m0/s1
• InChIKey: BXESUYQTMPHYBB-VQTJNVASSA-N
• XLogP: 5.23
• TPSA: 96.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.60
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxybenzoyl]-methylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[2-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxybenzoyl]-methylamino] 2,2,2-trifluoroacetate (CID 178182314) is [[2-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxybenzoyl]-methylamino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[2-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxybenzoyl]-methylamino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[2-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxybenzoyl]-methylamino] 2,2,2-trifluoroacetate is COc1ccc(C(=O)N(C)OC(=O)C(F)(F)F)c(NCC#Cc2cc3c(N[C@@H]4CCNC[C@@H]4F)cccn3c2SC(F)(F)F)c1.

What is the InChIKey of [[2-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxybenzoyl]-methylamino] 2,2,2-trifluoroacetate?

The InChIKey is BXESUYQTMPHYBB-VQTJNVASSA-N. The full InChI is InChI=1S/C28H26F7N5O4S/c1-39(44-26(42)27(30,31)32)24(41)18-8-7-17(43-2)14-22(18)37-10-3-5-16-13-23-21(38-20-9-11-36-15-19(20)29)6-4-12-40(23)25(16)45-28(33,34)35/h4,6-8,12-14,19-20,36-38H,9-11,15H2,1-2H3/t19-,20+/m0/s1.

What are the key properties of [[2-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxybenzoyl]-methylamino] 2,2,2-trifluoroacetate?

[[2-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxybenzoyl]-methylamino] 2,2,2-trifluoroacetate has a molecular weight of 661.60 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxybenzoyl]-methylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 178182314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).