3-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea

C21H23F3N6O — CID 57388493

About 3-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea

3-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea (PubChem CID 57388493) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is 3-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea.

Molecular Properties

• Compound Name: 3-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea
• PubChem CID: 57388493
• Molecular Formula: C21H23F3N6O
• Molecular Weight: 432.45 g/mol
• Exact Mass: 432.19
• IUPAC Name: 3-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea
• SMILES: CN(C)C(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(F)cc34)c(F)cc2F)C1
• InChI: InChI=1S/C21H23F3N6O/c1-30(2)21(31)28-13-5-3-4-12(7-13)27-20-17(24)8-16(23)18(29-20)15-10-26-19-14(15)6-11(22)9-25-19/h6,8-10,12-13H,3-5,7H2,1-2H3,(H,25,26)(H,27,29)(H,28,31)/t12-,13+/m0/s1
• InChIKey: LUIXMRRFSJLOCZ-QWHCGFSZSA-N
• XLogP: 4.04
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.45
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea?

The IUPAC name of 3-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea (CID 57388493) is 3-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea.

What is the SMILES notation for 3-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea?

The canonical SMILES for 3-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea is CN(C)C(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(F)cc34)c(F)cc2F)C1.

What is the InChIKey of 3-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea?

The InChIKey is LUIXMRRFSJLOCZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C21H23F3N6O/c1-30(2)21(31)28-13-5-3-4-12(7-13)27-20-17(24)8-16(23)18(29-20)15-10-26-19-14(15)6-11(22)9-25-19/h6,8-10,12-13H,3-5,7H2,1-2H3,(H,25,26)(H,27,29)(H,28,31)/t12-,13+/m0/s1.

What are the key properties of 3-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea?

3-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea has a molecular weight of 432.45 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea is sourced from PubChem (CID 57388493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).