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

C29H29F5N8O4 — CID 146310161

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

[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl-[2-(2,2,2-trifluoroethoxy)ethyl]carbamic acid (PubChem CID 146310161) has the molecular formula C29H29F5N8O4 and a molecular weight of 648.59 g/mol. Its IUPAC name is [2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl-[2-(2,2,2-trifluoroethoxy)ethyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl-[2-(2,2,2-trifluoroethoxy)ethyl]carbamic acid
• PubChem CID: 146310161
• Molecular Formula: C29H29F5N8O4
• Molecular Weight: 648.59 g/mol
• Exact Mass: 648.22
• IUPAC Name: [2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl-[2-(2,2,2-trifluoroethoxy)ethyl]carbamic acid
• SMILES: O=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1)c1cc(CN(CCOCC(F)(F)F)C(=O)O)ccn1
• InChI: InChI=1S/C29H29F5N8O4/c30-17-9-20-21(12-37-24(20)36-11-17)25-38-13-22(31)26(41-25)39-18-2-1-3-19(10-18)40-27(43)23-8-16(4-5-35-23)14-42(28(44)45)6-7-46-15-29(32,33)34/h4-5,8-9,11-13,18-19H,1-3,6-7,10,14-15H2,(H,36,37)(H,40,43)(H,44,45)(H,38,39,41)/t18-,19+/m0/s1
• InChIKey: JDGSSDHRCKGIEO-RBUKOAKNSA-N
• XLogP: 4.91
• TPSA: 158.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.59
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl-[2-(2,2,2-trifluoroethoxy)ethyl]carbamic acid (CID 146310161) is [2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl-[2-(2,2,2-trifluoroethoxy)ethyl]carbamic acid.

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

The canonical SMILES for [2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl-[2-(2,2,2-trifluoroethoxy)ethyl]carbamic acid is O=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1)c1cc(CN(CCOCC(F)(F)F)C(=O)O)ccn1.

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

The InChIKey is JDGSSDHRCKGIEO-RBUKOAKNSA-N. The full InChI is InChI=1S/C29H29F5N8O4/c30-17-9-20-21(12-37-24(20)36-11-17)25-38-13-22(31)26(41-25)39-18-2-1-3-19(10-18)40-27(43)23-8-16(4-5-35-23)14-42(28(44)45)6-7-46-15-29(32,33)34/h4-5,8-9,11-13,18-19H,1-3,6-7,10,14-15H2,(H,36,37)(H,40,43)(H,44,45)(H,38,39,41)/t18-,19+/m0/s1.

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

[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl-[2-(2,2,2-trifluoroethoxy)ethyl]carbamic acid has a molecular weight of 648.59 g/mol, XLogP of 4.91, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl-[2-(2,2,2-trifluoroethoxy)ethyl]carbamic acid is sourced from PubChem (CID 146310161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).