[2-[[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate

C29H29F5N8O4 — CID 146310010

About [2-[[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate

[2-[[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate (PubChem CID 146310010) has the molecular formula C29H29F5N8O4 and a molecular weight of 648.59 g/mol. Its IUPAC name is [2-[[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate.

Molecular Properties

• Compound Name: [2-[[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate
• PubChem CID: 146310010
• Molecular Formula: C29H29F5N8O4
• Molecular Weight: 648.59 g/mol
• Exact Mass: 648.22
• IUPAC Name: [2-[[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate
• SMILES: O=C(NCCOCC(F)(F)F)OCc1ccnc(C(=O)NC2CCCC(Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1
• InChI: InChI=1S/C29H29F5N8O4/c30-17-9-20-21(12-38-24(20)37-11-17)25-39-13-22(31)26(42-25)40-18-2-1-3-19(10-18)41-27(43)23-8-16(4-5-35-23)14-46-28(44)36-6-7-45-15-29(32,33)34/h4-5,8-9,11-13,18-19H,1-3,6-7,10,14-15H2,(H,36,44)(H,37,38)(H,41,43)(H,39,40,42)
• InChIKey: DQDDYZISOHBINV-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 156.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.59
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate?

The IUPAC name of [2-[[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate (CID 146310010) is [2-[[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate.

What is the SMILES notation for [2-[[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate?

The canonical SMILES for [2-[[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate is O=C(NCCOCC(F)(F)F)OCc1ccnc(C(=O)NC2CCCC(Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1.

What is the InChIKey of [2-[[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate?

The InChIKey is DQDDYZISOHBINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F5N8O4/c30-17-9-20-21(12-38-24(20)37-11-17)25-39-13-22(31)26(42-25)40-18-2-1-3-19(10-18)41-27(43)23-8-16(4-5-35-23)14-46-28(44)36-6-7-45-15-29(32,33)34/h4-5,8-9,11-13,18-19H,1-3,6-7,10,14-15H2,(H,36,44)(H,37,38)(H,41,43)(H,39,40,42).

What are the key properties of [2-[[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate?

[2-[[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate has a molecular weight of 648.59 g/mol, XLogP of 4.65, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate is sourced from PubChem (CID 146310010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).