N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-[(3-methyloxetan-3-yl)carbamoylamino]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide

C22H25FN6O3 — CID 146496509

About N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-[(3-methyloxetan-3-yl)carbamoylamino]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide

N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-[(3-methyloxetan-3-yl)carbamoylamino]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 146496509) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-[(3-methyloxetan-3-yl)carbamoylamino]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-[(3-methyloxetan-3-yl)carbamoylamino]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 146496509
• Molecular Formula: C22H25FN6O3
• Molecular Weight: 440.48 g/mol
• Exact Mass: 440.20
• IUPAC Name: N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-[(3-methyloxetan-3-yl)carbamoylamino]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
• SMILES: Cc1c(NC(=O)NC2(C)COC2)c2n(c1C(=O)Nc1cc(F)nc(C#N)c1)CCCCC2
• InChI: InChI=1S/C22H25FN6O3/c1-13-18(27-21(31)28-22(2)11-32-12-22)16-6-4-3-5-7-29(16)19(13)20(30)26-14-8-15(10-24)25-17(23)9-14/h8-9H,3-7,11-12H2,1-2H3,(H,25,26,30)(H2,27,28,31)
• InChIKey: WZFZNMKJOLOSPG-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 121.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-[(3-methyloxetan-3-yl)carbamoylamino]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?

The IUPAC name of N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-[(3-methyloxetan-3-yl)carbamoylamino]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide (CID 146496509) is N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-[(3-methyloxetan-3-yl)carbamoylamino]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide.

What is the SMILES notation for N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-[(3-methyloxetan-3-yl)carbamoylamino]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?

The canonical SMILES for N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-[(3-methyloxetan-3-yl)carbamoylamino]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide is Cc1c(NC(=O)NC2(C)COC2)c2n(c1C(=O)Nc1cc(F)nc(C#N)c1)CCCCC2.

What is the InChIKey of N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-[(3-methyloxetan-3-yl)carbamoylamino]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?

The InChIKey is WZFZNMKJOLOSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-13-18(27-21(31)28-22(2)11-32-12-22)16-6-4-3-5-7-29(16)19(13)20(30)26-14-8-15(10-24)25-17(23)9-14/h8-9H,3-7,11-12H2,1-2H3,(H,25,26,30)(H2,27,28,31).

What are the key properties of N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-[(3-methyloxetan-3-yl)carbamoylamino]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?

N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-[(3-methyloxetan-3-yl)carbamoylamino]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-[(3-methyloxetan-3-yl)carbamoylamino]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 146496509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).