[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C22H21F6N5O — CID 58485724

About [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 58485724) has the molecular formula C22H21F6N5O and a molecular weight of 485.43 g/mol. Its IUPAC name is [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 58485724
• Molecular Formula: C22H21F6N5O
• Molecular Weight: 485.43 g/mol
• Exact Mass: 485.17
• IUPAC Name: [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: C[C@@H](Nc1ncnc2[nH]cc(C(=O)c3ccc(CC4CCC(F)(F)CC4)nc3F)c12)C(F)(F)F
• InChI: InChI=1S/C22H21F6N5O/c1-11(22(26,27)28)32-20-16-15(9-29-19(16)30-10-31-20)17(34)14-3-2-13(33-18(14)23)8-12-4-6-21(24,25)7-5-12/h2-3,9-12H,4-8H2,1H3,(H2,29,30,31,32)/t11-/m1/s1
• InChIKey: RCJOEGQPUWBDOV-LLVKDONJSA-N
• XLogP: 5.45
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.43
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 58485724) is [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

What is the SMILES notation for [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is C[C@@H](Nc1ncnc2[nH]cc(C(=O)c3ccc(CC4CCC(F)(F)CC4)nc3F)c12)C(F)(F)F.

What is the InChIKey of [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is RCJOEGQPUWBDOV-LLVKDONJSA-N. The full InChI is InChI=1S/C22H21F6N5O/c1-11(22(26,27)28)32-20-16-15(9-29-19(16)30-10-31-20)17(34)14-3-2-13(33-18(14)23)8-12-4-6-21(24,25)7-5-12/h2-3,9-12H,4-8H2,1H3,(H2,29,30,31,32)/t11-/m1/s1.

What are the key properties of [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 485.43 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 58485724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).