hexyl N-[amino-[3-[5-[[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methylidene]carbamate

C36H42FN7O3 — CID 157387583

About hexyl N-[amino-[3-[5-[[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methylidene]carbamate

hexyl N-[amino-[3-[5-[[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methylidene]carbamate (PubChem CID 157387583) has the molecular formula C36H42FN7O3 and a molecular weight of 639.78 g/mol. Its IUPAC name is hexyl N-[amino-[3-[5-[[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methylidene]carbamate.

Molecular Properties

• Compound Name: hexyl N-[amino-[3-[5-[[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methylidene]carbamate
• PubChem CID: 157387583
• Molecular Formula: C36H42FN7O3
• Molecular Weight: 639.78 g/mol
• Exact Mass: 639.33
• IUPAC Name: hexyl N-[amino-[3-[5-[[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methylidene]carbamate
• SMILES: CCCCCCOC(=O)N=C(N)c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3cccnc3)ccc2F)c1
• InChI: InChI=1S/C36H42FN7O3/c1-3-4-5-6-19-47-35(46)42-33(38)26-9-7-11-29(21-26)44-32(20-24(2)43-44)34(45)41-31-22-27(14-15-30(31)37)36(39,17-16-25-12-13-25)28-10-8-18-40-23-28/h7-11,14-15,18,20-23,25H,3-6,12-13,16-17,19,39H2,1-2H3,(H,41,45)(H2,38,42,46)
• InChIKey: QWCOIJMLYJHYNS-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 150.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.78
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexyl N-[amino-[3-[5-[[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methylidene]carbamate?

The IUPAC name of hexyl N-[amino-[3-[5-[[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methylidene]carbamate (CID 157387583) is hexyl N-[amino-[3-[5-[[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methylidene]carbamate.

What is the SMILES notation for hexyl N-[amino-[3-[5-[[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methylidene]carbamate?

The canonical SMILES for hexyl N-[amino-[3-[5-[[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methylidene]carbamate is CCCCCCOC(=O)N=C(N)c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3cccnc3)ccc2F)c1.

What is the InChIKey of hexyl N-[amino-[3-[5-[[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methylidene]carbamate?

The InChIKey is QWCOIJMLYJHYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42FN7O3/c1-3-4-5-6-19-47-35(46)42-33(38)26-9-7-11-29(21-26)44-32(20-24(2)43-44)34(45)41-31-22-27(14-15-30(31)37)36(39,17-16-25-12-13-25)28-10-8-18-40-23-28/h7-11,14-15,18,20-23,25H,3-6,12-13,16-17,19,39H2,1-2H3,(H,41,45)(H2,38,42,46).

What are the key properties of hexyl N-[amino-[3-[5-[[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methylidene]carbamate?

hexyl N-[amino-[3-[5-[[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methylidene]carbamate has a molecular weight of 639.78 g/mol, XLogP of 6.78, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl N-[amino-[3-[5-[[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methylidene]carbamate is sourced from PubChem (CID 157387583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).