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

C23H19F5N6O — CID 135293348

IUPACN,N'-diamino-N-[3-[5-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide
SMILESN#Cc1cc(COc2ccc(C(F)(F)C(CN(N)/C=N\N)c3ccc(F)cc3F)nc2)ccc1F
InChIInChI=1S/C23H19F5N6O/c24-16-2-4-18(21(26)8-16)19(11-34(31)13-33-30)23(27,28)22-6-3-17(10-32-22)35-12-14-1-5-20(25)15(7-14)9-29/h1-8,10,13,19H,11-12,30-31H2/b33-13-
InChIKeyVREZHHPDYNQGES-WWXMDWTASA-N
MW490.44 g/mol
LogP3.90
Rot. Bonds9

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

N,N'-diamino-N-[3-[5-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide (PubChem CID 135293348) has the molecular formula C23H19F5N6O and a molecular weight of 490.44 g/mol. Its IUPAC name is N,N'-diamino-N-[3-[5-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[3-[5-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide
PubChem CID135293348
Molecular FormulaC23H19F5N6O
Molecular Weight490.44 g/mol
Exact Mass490.15
IUPAC NameN,N'-diamino-N-[3-[5-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide
SMILESN#Cc1cc(COc2ccc(C(F)(F)C(CN(N)/C=N\N)c3ccc(F)cc3F)nc2)ccc1F
InChIInChI=1S/C23H19F5N6O/c24-16-2-4-18(21(26)8-16)19(11-34(31)13-33-30)23(27,28)22-6-3-17(10-32-22)35-12-14-1-5-20(25)15(7-14)9-29/h1-8,10,13,19H,11-12,30-31H2/b33-13-
InChIKeyVREZHHPDYNQGES-WWXMDWTASA-N
XLogP3.90
TPSA113.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[3-[5-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide?
The IUPAC name of N,N'-diamino-N-[3-[5-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide (CID 135293348) is N,N'-diamino-N-[3-[5-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide.
What is the SMILES notation for N,N'-diamino-N-[3-[5-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide?
The canonical SMILES for N,N'-diamino-N-[3-[5-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide is N#Cc1cc(COc2ccc(C(F)(F)C(CN(N)/C=N\N)c3ccc(F)cc3F)nc2)ccc1F.
What is the InChIKey of N,N'-diamino-N-[3-[5-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide?
The InChIKey is VREZHHPDYNQGES-WWXMDWTASA-N. The full InChI is InChI=1S/C23H19F5N6O/c24-16-2-4-18(21(26)8-16)19(11-34(31)13-33-30)23(27,28)22-6-3-17(10-32-22)35-12-14-1-5-20(25)15(7-14)9-29/h1-8,10,13,19H,11-12,30-31H2/b33-13-.
What are the key properties of N,N'-diamino-N-[3-[5-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide?
N,N'-diamino-N-[3-[5-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide has a molecular weight of 490.44 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-[3-[5-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide is sourced from PubChem (CID 135293348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).