(4-fluorophenyl)-[4-[3-isocyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-1,4-diazepan-1-yl]methanone

C25H25FN8O — CID 58180870

About (4-fluorophenyl)-[4-[3-isocyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-1,4-diazepan-1-yl]methanone

(4-fluorophenyl)-[4-[3-isocyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-1,4-diazepan-1-yl]methanone (PubChem CID 58180870) has the molecular formula C25H25FN8O and a molecular weight of 472.53 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[3-isocyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

• Compound Name: (4-fluorophenyl)-[4-[3-isocyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-1,4-diazepan-1-yl]methanone
• PubChem CID: 58180870
• Molecular Formula: C25H25FN8O
• Molecular Weight: 472.53 g/mol
• Exact Mass: 472.21
• IUPAC Name: (4-fluorophenyl)-[4-[3-isocyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-1,4-diazepan-1-yl]methanone
• SMILES: [C-]#[N+]CC(CN1CCCN(C(=O)c2ccc(F)cc2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
• InChI: InChI=1S/C25H25FN8O/c1-27-14-21(34-15-19(13-31-34)23-22-7-8-28-24(22)30-17-29-23)16-32-9-2-10-33(12-11-32)25(35)18-3-5-20(26)6-4-18/h3-8,13,15,17,21H,2,9-12,14,16H2,(H,28,29,30)
• InChIKey: IDKNAASANAGSAT-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 87.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.53
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-[3-isocyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-1,4-diazepan-1-yl]methanone?

The IUPAC name of (4-fluorophenyl)-[4-[3-isocyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-1,4-diazepan-1-yl]methanone (CID 58180870) is (4-fluorophenyl)-[4-[3-isocyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-1,4-diazepan-1-yl]methanone.

What is the SMILES notation for (4-fluorophenyl)-[4-[3-isocyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-1,4-diazepan-1-yl]methanone?

The canonical SMILES for (4-fluorophenyl)-[4-[3-isocyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-1,4-diazepan-1-yl]methanone is [C-]#[N+]CC(CN1CCCN(C(=O)c2ccc(F)cc2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1.

What is the InChIKey of (4-fluorophenyl)-[4-[3-isocyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-1,4-diazepan-1-yl]methanone?

The InChIKey is IDKNAASANAGSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O/c1-27-14-21(34-15-19(13-31-34)23-22-7-8-28-24(22)30-17-29-23)16-32-9-2-10-33(12-11-32)25(35)18-3-5-20(26)6-4-18/h3-8,13,15,17,21H,2,9-12,14,16H2,(H,28,29,30).

What are the key properties of (4-fluorophenyl)-[4-[3-isocyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-1,4-diazepan-1-yl]methanone?

(4-fluorophenyl)-[4-[3-isocyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 472.53 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl)-[4-[3-isocyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 58180870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).