1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one

C28H26FN7O2 — CID 58485843

About 1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one

1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one (PubChem CID 58485843) has the molecular formula C28H26FN7O2 and a molecular weight of 511.56 g/mol. Its IUPAC name is 1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one
• PubChem CID: 58485843
• Molecular Formula: C28H26FN7O2
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.21
• IUPAC Name: 1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one
• SMILES: O=C(c1ccc(Cc2ccc(C3CC3)nc2)nc1F)c1c[nH]c2ncnc(NC3CC(=O)N(C4CC4)C3)c12
• InChI: InChI=1S/C28H26FN7O2/c29-26-20(7-4-17(34-26)9-15-1-8-22(30-11-15)16-2-3-16)25(38)21-12-31-27-24(21)28(33-14-32-27)35-18-10-23(37)36(13-18)19-5-6-19/h1,4,7-8,11-12,14,16,18-19H,2-3,5-6,9-10,13H2,(H2,31,32,33,35)
• InChIKey: ZNHVLQVTERRROZ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one?

The IUPAC name of 1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one (CID 58485843) is 1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one.

What is the SMILES notation for 1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one?

The canonical SMILES for 1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one is O=C(c1ccc(Cc2ccc(C3CC3)nc2)nc1F)c1c[nH]c2ncnc(NC3CC(=O)N(C4CC4)C3)c12.

What is the InChIKey of 1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one?

The InChIKey is ZNHVLQVTERRROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O2/c29-26-20(7-4-17(34-26)9-15-1-8-22(30-11-15)16-2-3-16)25(38)21-12-31-27-24(21)28(33-14-32-27)35-18-10-23(37)36(13-18)19-5-6-19/h1,4,7-8,11-12,14,16,18-19H,2-3,5-6,9-10,13H2,(H2,31,32,33,35).

What are the key properties of 1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one?

1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one has a molecular weight of 511.56 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 58485843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).