N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide

C29H36FN5O2 — CID 162461654

About N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide

N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 162461654) has the molecular formula C29H36FN5O2 and a molecular weight of 505.64 g/mol. Its IUPAC name is N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide
• PubChem CID: 162461654
• Molecular Formula: C29H36FN5O2
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.29
• IUPAC Name: N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide
• SMILES: Cn1nc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(/C(N)=N/O)c4)(CC2)CC3)cc1C1CC1
• InChI: InChI=1S/C29H36FN5O2/c1-34-22(19-5-6-19)14-23(32-34)27-10-7-26(8-11-27,9-12-27)18-35(25(36)28-15-29(30,16-28)17-28)21-4-2-3-20(13-21)24(31)33-37/h2-4,13-14,19,37H,5-12,15-18H2,1H3,(H2,31,33)
• InChIKey: FBHTVPCLZKORDO-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 96.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide?

The IUPAC name of N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 162461654) is N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide.

What is the SMILES notation for N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide?

The canonical SMILES for N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide is Cn1nc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(/C(N)=N/O)c4)(CC2)CC3)cc1C1CC1.

What is the InChIKey of N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide?

The InChIKey is FBHTVPCLZKORDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O2/c1-34-22(19-5-6-19)14-23(32-34)27-10-7-26(8-11-27,9-12-27)18-35(25(36)28-15-29(30,16-28)17-28)21-4-2-3-20(13-21)24(31)33-37/h2-4,13-14,19,37H,5-12,15-18H2,1H3,(H2,31,33).

What are the key properties of N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide?

N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 162461654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).