N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide

C30H23F6N5O2 — CID 134288898

About N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide

N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide (PubChem CID 134288898) has the molecular formula C30H23F6N5O2 and a molecular weight of 599.54 g/mol. Its IUPAC name is N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide.

Molecular Properties

• Compound Name: N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide
• PubChem CID: 134288898
• Molecular Formula: C30H23F6N5O2
• Molecular Weight: 599.54 g/mol
• Exact Mass: 599.18
• IUPAC Name: N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide
• SMILES: N/N=C\N(N)CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(OCc3cccc(F)c3F)cc2)cn1
• InChI: InChI=1S/C30H23F6N5O2/c31-22-9-12-24(26(33)14-22)29(42,17-41(38)18-40-37)30(35,36)27-13-8-20(15-39-27)5-4-19-6-10-23(11-7-19)43-16-21-2-1-3-25(32)28(21)34/h1-3,6-15,18,42H,16-17,37-38H2/b40-18-
• InChIKey: HHNGRIJLSBEVLX-POHGQRKGSA-N
• XLogP: 4.67
• TPSA: 109.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.54
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide?

The IUPAC name of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide (CID 134288898) is N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide.

What is the SMILES notation for N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide?

The canonical SMILES for N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide is N/N=C\N(N)CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(OCc3cccc(F)c3F)cc2)cn1.

What is the InChIKey of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide?

The InChIKey is HHNGRIJLSBEVLX-POHGQRKGSA-N. The full InChI is InChI=1S/C30H23F6N5O2/c31-22-9-12-24(26(33)14-22)29(42,17-41(38)18-40-37)30(35,36)27-13-8-20(15-39-27)5-4-19-6-10-23(11-7-19)43-16-21-2-1-3-25(32)28(21)34/h1-3,6-15,18,42H,16-17,37-38H2/b40-18-.

What are the key properties of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide?

N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide has a molecular weight of 599.54 g/mol, XLogP of 4.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide is sourced from PubChem (CID 134288898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).