2-[4-[[2-[3-(4-dimethylphosphanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylethanone

C32H39F3N5OP — CID 178034777

About 2-[4-[[2-[3-(4-dimethylphosphanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[[2-[3-(4-dimethylphosphanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 178034777) has the molecular formula C32H39F3N5OP and a molecular weight of 597.67 g/mol. Its IUPAC name is 2-[4-[[2-[3-(4-dimethylphosphanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[[2-[3-(4-dimethylphosphanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylethanone
• PubChem CID: 178034777
• Molecular Formula: C32H39F3N5OP
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.28
• IUPAC Name: 2-[4-[[2-[3-(4-dimethylphosphanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylethanone
• SMILES: CP(C)c1ccc(NCC#Cc2cc3c(NC4CCN(CC(=O)N5CCCC5)CC4)cccc3n2CC(F)(F)F)cc1
• InChI: InChI=1S/C32H39F3N5OP/c1-42(2)27-12-10-24(11-13-27)36-16-6-7-26-21-28-29(8-5-9-30(28)40(26)23-32(33,34)35)37-25-14-19-38(20-15-25)22-31(41)39-17-3-4-18-39/h5,8-13,21,25,36-37H,3-4,14-20,22-23H2,1-2H3
• InChIKey: BGWZSDHRGKBAJZ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 52.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[3-(4-dimethylphosphanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylethanone?

The IUPAC name of 2-[4-[[2-[3-(4-dimethylphosphanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylethanone (CID 178034777) is 2-[4-[[2-[3-(4-dimethylphosphanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylethanone.

What is the SMILES notation for 2-[4-[[2-[3-(4-dimethylphosphanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylethanone?

The canonical SMILES for 2-[4-[[2-[3-(4-dimethylphosphanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylethanone is CP(C)c1ccc(NCC#Cc2cc3c(NC4CCN(CC(=O)N5CCCC5)CC4)cccc3n2CC(F)(F)F)cc1.

What is the InChIKey of 2-[4-[[2-[3-(4-dimethylphosphanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylethanone?

The InChIKey is BGWZSDHRGKBAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N5OP/c1-42(2)27-12-10-24(11-13-27)36-16-6-7-26-21-28-29(8-5-9-30(28)40(26)23-32(33,34)35)37-25-14-19-38(20-15-25)22-31(41)39-17-3-4-18-39/h5,8-13,21,25,36-37H,3-4,14-20,22-23H2,1-2H3.

What are the key properties of 2-[4-[[2-[3-(4-dimethylphosphanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylethanone?

2-[4-[[2-[3-(4-dimethylphosphanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 597.67 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[3-(4-dimethylphosphanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 178034777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).