N-cyclohexyl-2-(4-cyclopropyl-3-fluoro-N-methylanilino)-2-pyridin-3-ylacetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile

C29H36FN5O3 — CID 156892625

About N-cyclohexyl-2-(4-cyclopropyl-3-fluoro-N-methylanilino)-2-pyridin-3-ylacetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile

N-cyclohexyl-2-(4-cyclopropyl-3-fluoro-N-methylanilino)-2-pyridin-3-ylacetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile (PubChem CID 156892625) has the molecular formula C29H36FN5O3 and a molecular weight of 521.64 g/mol. Its IUPAC name is N-cyclohexyl-2-(4-cyclopropyl-3-fluoro-N-methylanilino)-2-pyridin-3-ylacetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile.

Molecular Properties

• Compound Name: N-cyclohexyl-2-(4-cyclopropyl-3-fluoro-N-methylanilino)-2-pyridin-3-ylacetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
• PubChem CID: 156892625
• Molecular Formula: C29H36FN5O3
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.28
• IUPAC Name: N-cyclohexyl-2-(4-cyclopropyl-3-fluoro-N-methylanilino)-2-pyridin-3-ylacetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
• SMILES: CN(c1ccc(C2CC2)c(F)c1)C(C(=O)NC1CCCCC1)c1cccnc1.N#CN1CC(O)CC1C=O
• InChI: InChI=1S/C23H28FN3O.C6H8N2O2/c1-27(19-11-12-20(16-9-10-16)21(24)14-19)22(17-6-5-13-25-15-17)23(28)26-18-7-3-2-4-8-18;7-4-8-2-6(10)1-5(8)3-9/h5-6,11-16,18,22H,2-4,7-10H2,1H3,(H,26,28);3,5-6,10H,1-2H2
• InChIKey: GMSAZBHURNMGDJ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 109.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(4-cyclopropyl-3-fluoro-N-methylanilino)-2-pyridin-3-ylacetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile?

The IUPAC name of N-cyclohexyl-2-(4-cyclopropyl-3-fluoro-N-methylanilino)-2-pyridin-3-ylacetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile (CID 156892625) is N-cyclohexyl-2-(4-cyclopropyl-3-fluoro-N-methylanilino)-2-pyridin-3-ylacetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile.

What is the SMILES notation for N-cyclohexyl-2-(4-cyclopropyl-3-fluoro-N-methylanilino)-2-pyridin-3-ylacetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile?

The canonical SMILES for N-cyclohexyl-2-(4-cyclopropyl-3-fluoro-N-methylanilino)-2-pyridin-3-ylacetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile is CN(c1ccc(C2CC2)c(F)c1)C(C(=O)NC1CCCCC1)c1cccnc1.N#CN1CC(O)CC1C=O.

What is the InChIKey of N-cyclohexyl-2-(4-cyclopropyl-3-fluoro-N-methylanilino)-2-pyridin-3-ylacetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile?

The InChIKey is GMSAZBHURNMGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O.C6H8N2O2/c1-27(19-11-12-20(16-9-10-16)21(24)14-19)22(17-6-5-13-25-15-17)23(28)26-18-7-3-2-4-8-18;7-4-8-2-6(10)1-5(8)3-9/h5-6,11-16,18,22H,2-4,7-10H2,1H3,(H,26,28);3,5-6,10H,1-2H2.

What are the key properties of N-cyclohexyl-2-(4-cyclopropyl-3-fluoro-N-methylanilino)-2-pyridin-3-ylacetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile?

N-cyclohexyl-2-(4-cyclopropyl-3-fluoro-N-methylanilino)-2-pyridin-3-ylacetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile has a molecular weight of 521.64 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-(4-cyclopropyl-3-fluoro-N-methylanilino)-2-pyridin-3-ylacetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile is sourced from PubChem (CID 156892625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).