(1E)-2-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-1-[1-(4-fluoropiperidin-1-yl)ethylidene]-3-[2-methyl-1-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]guanidine

C24H33F3N8O — CID 143753768

About (1E)-2-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-1-[1-(4-fluoropiperidin-1-yl)ethylidene]-3-[2-methyl-1-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]guanidine

(1E)-2-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-1-[1-(4-fluoropiperidin-1-yl)ethylidene]-3-[2-methyl-1-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]guanidine (PubChem CID 143753768) has the molecular formula C24H33F3N8O and a molecular weight of 506.58 g/mol. Its IUPAC name is (1E)-2-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-1-[1-(4-fluoropiperidin-1-yl)ethylidene]-3-[2-methyl-1-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]guanidine.

Molecular Properties

• Compound Name: (1E)-2-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-1-[1-(4-fluoropiperidin-1-yl)ethylidene]-3-[2-methyl-1-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]guanidine
• PubChem CID: 143753768
• Molecular Formula: C24H33F3N8O
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.27
• IUPAC Name: (1E)-2-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-1-[1-(4-fluoropiperidin-1-yl)ethylidene]-3-[2-methyl-1-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]guanidine
• SMILES: COC[C@H](/N=C(\N=C(/C)N1CCC(F)CC1)NC(Nc1cc(C)[nH]n1)=C(C)C)c1ncc(F)cc1F
• InChI: InChI=1S/C24H33F3N8O/c1-14(2)23(31-21-10-15(3)33-34-21)32-24(29-16(4)35-8-6-17(25)7-9-35)30-20(13-36-5)22-19(27)11-18(26)12-28-22/h10-12,17,20H,6-9,13H2,1-5H3,(H,30,32)(H2,31,33,34)/b29-16+/t20-/m0/s1
• InChIKey: HEQIPZWWFYNIBI-WSKALFDJSA-N
• XLogP: 4.24
• TPSA: 102.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1E)-2-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-1-[1-(4-fluoropiperidin-1-yl)ethylidene]-3-[2-methyl-1-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]guanidine?

The IUPAC name of (1E)-2-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-1-[1-(4-fluoropiperidin-1-yl)ethylidene]-3-[2-methyl-1-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]guanidine (CID 143753768) is (1E)-2-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-1-[1-(4-fluoropiperidin-1-yl)ethylidene]-3-[2-methyl-1-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]guanidine.

What is the SMILES notation for (1E)-2-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-1-[1-(4-fluoropiperidin-1-yl)ethylidene]-3-[2-methyl-1-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]guanidine?

The canonical SMILES for (1E)-2-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-1-[1-(4-fluoropiperidin-1-yl)ethylidene]-3-[2-methyl-1-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]guanidine is COC[C@H](/N=C(\N=C(/C)N1CCC(F)CC1)NC(Nc1cc(C)[nH]n1)=C(C)C)c1ncc(F)cc1F.

What is the InChIKey of (1E)-2-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-1-[1-(4-fluoropiperidin-1-yl)ethylidene]-3-[2-methyl-1-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]guanidine?

The InChIKey is HEQIPZWWFYNIBI-WSKALFDJSA-N. The full InChI is InChI=1S/C24H33F3N8O/c1-14(2)23(31-21-10-15(3)33-34-21)32-24(29-16(4)35-8-6-17(25)7-9-35)30-20(13-36-5)22-19(27)11-18(26)12-28-22/h10-12,17,20H,6-9,13H2,1-5H3,(H,30,32)(H2,31,33,34)/b29-16+/t20-/m0/s1.

What are the key properties of (1E)-2-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-1-[1-(4-fluoropiperidin-1-yl)ethylidene]-3-[2-methyl-1-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]guanidine?

(1E)-2-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-1-[1-(4-fluoropiperidin-1-yl)ethylidene]-3-[2-methyl-1-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]guanidine has a molecular weight of 506.58 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-2-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-1-[1-(4-fluoropiperidin-1-yl)ethylidene]-3-[2-methyl-1-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]guanidine is sourced from PubChem (CID 143753768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).