[2-[[3-[[5-carbamoyl-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-ethylphenyl]methylamino]-1-phenylethyl] 2,2,2-trifluoroacetate

C33H29F4N5O3 — CID 69374107

About [2-[[3-[[5-carbamoyl-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-ethylphenyl]methylamino]-1-phenylethyl] 2,2,2-trifluoroacetate

[2-[[3-[[5-carbamoyl-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-ethylphenyl]methylamino]-1-phenylethyl] 2,2,2-trifluoroacetate (PubChem CID 69374107) has the molecular formula C33H29F4N5O3 and a molecular weight of 619.62 g/mol. Its IUPAC name is [2-[[3-[[5-carbamoyl-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-ethylphenyl]methylamino]-1-phenylethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[[3-[[5-carbamoyl-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-ethylphenyl]methylamino]-1-phenylethyl] 2,2,2-trifluoroacetate
• PubChem CID: 69374107
• Molecular Formula: C33H29F4N5O3
• Molecular Weight: 619.62 g/mol
• Exact Mass: 619.22
• IUPAC Name: [2-[[3-[[5-carbamoyl-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-ethylphenyl]methylamino]-1-phenylethyl] 2,2,2-trifluoroacetate
• SMILES: CCc1c(CNCC(OC(=O)C(F)(F)F)c2ccccc2)cccc1Nc1c(C(N)=O)cnc2[nH]c(-c3ccc(F)cc3)cc12
• InChI: InChI=1S/C33H29F4N5O3/c1-2-23-21(16-39-18-28(20-7-4-3-5-8-20)45-32(44)33(35,36)37)9-6-10-26(23)41-29-24-15-27(19-11-13-22(34)14-12-19)42-31(24)40-17-25(29)30(38)43/h3-15,17,28,39H,2,16,18H2,1H3,(H2,38,43)(H2,40,41,42)
• InChIKey: HXHRBHGECLLSMK-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 122.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.62
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[[5-carbamoyl-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-ethylphenyl]methylamino]-1-phenylethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[[3-[[5-carbamoyl-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-ethylphenyl]methylamino]-1-phenylethyl] 2,2,2-trifluoroacetate (CID 69374107) is [2-[[3-[[5-carbamoyl-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-ethylphenyl]methylamino]-1-phenylethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[[3-[[5-carbamoyl-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-ethylphenyl]methylamino]-1-phenylethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[[3-[[5-carbamoyl-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-ethylphenyl]methylamino]-1-phenylethyl] 2,2,2-trifluoroacetate is CCc1c(CNCC(OC(=O)C(F)(F)F)c2ccccc2)cccc1Nc1c(C(N)=O)cnc2[nH]c(-c3ccc(F)cc3)cc12.

What is the InChIKey of [2-[[3-[[5-carbamoyl-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-ethylphenyl]methylamino]-1-phenylethyl] 2,2,2-trifluoroacetate?

The InChIKey is HXHRBHGECLLSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F4N5O3/c1-2-23-21(16-39-18-28(20-7-4-3-5-8-20)45-32(44)33(35,36)37)9-6-10-26(23)41-29-24-15-27(19-11-13-22(34)14-12-19)42-31(24)40-17-25(29)30(38)43/h3-15,17,28,39H,2,16,18H2,1H3,(H2,38,43)(H2,40,41,42).

What are the key properties of [2-[[3-[[5-carbamoyl-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-ethylphenyl]methylamino]-1-phenylethyl] 2,2,2-trifluoroacetate?

[2-[[3-[[5-carbamoyl-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-ethylphenyl]methylamino]-1-phenylethyl] 2,2,2-trifluoroacetate has a molecular weight of 619.62 g/mol, XLogP of 6.71, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[[5-carbamoyl-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-ethylphenyl]methylamino]-1-phenylethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69374107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).