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

C30H23F4N7O — CID 134288883

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

N,N'-diamino-N-[3-[5-[2-[4-[(5-cyano-2-pyridinyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide (PubChem CID 134288883) has the molecular formula C30H23F4N7O and a molecular weight of 573.55 g/mol. Its IUPAC name is N,N'-diamino-N-[3-[5-[2-[4-[(5-cyano-2-pyridinyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide.

Molecular Properties

• Compound Name: N,N'-diamino-N-[3-[5-[2-[4-[(5-cyano-2-pyridinyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide
• PubChem CID: 134288883
• Molecular Formula: C30H23F4N7O
• Molecular Weight: 573.55 g/mol
• Exact Mass: 573.19
• IUPAC Name: N,N'-diamino-N-[3-[5-[2-[4-[(5-cyano-2-pyridinyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide
• SMILES: N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(CN(N)/C=N\N)c4ccc(F)cc4F)nc3)cc2)nc1
• InChI: InChI=1S/C30H23F4N7O/c31-23-7-11-26(28(32)13-23)27(17-41(37)19-40-36)30(33,34)29-12-6-21(15-39-29)2-1-20-4-9-25(10-5-20)42-18-24-8-3-22(14-35)16-38-24/h3-13,15-16,19,27H,17-18,36-37H2/b40-19-
• InChIKey: AGLQWQROSFCDSX-WJMGCSMVSA-N
• XLogP: 4.56
• TPSA: 126.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.55
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[3-[5-[2-[4-[(5-cyano-2-pyridinyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide?

The IUPAC name of N,N'-diamino-N-[3-[5-[2-[4-[(5-cyano-2-pyridinyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide (CID 134288883) is N,N'-diamino-N-[3-[5-[2-[4-[(5-cyano-2-pyridinyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide.

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

The canonical SMILES for N,N'-diamino-N-[3-[5-[2-[4-[(5-cyano-2-pyridinyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide is N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(CN(N)/C=N\N)c4ccc(F)cc4F)nc3)cc2)nc1.

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

The InChIKey is AGLQWQROSFCDSX-WJMGCSMVSA-N. The full InChI is InChI=1S/C30H23F4N7O/c31-23-7-11-26(28(32)13-23)27(17-41(37)19-40-36)30(33,34)29-12-6-21(15-39-29)2-1-20-4-9-25(10-5-20)42-18-24-8-3-22(14-35)16-38-24/h3-13,15-16,19,27H,17-18,36-37H2/b40-19-.

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

N,N'-diamino-N-[3-[5-[2-[4-[(5-cyano-2-pyridinyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide has a molecular weight of 573.55 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-diamino-N-[3-[5-[2-[4-[(5-cyano-2-pyridinyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide is sourced from PubChem (CID 134288883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).