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

C22H17F5N6O — CID 134592720

IUPACN,N'-diamino-N-[3-[5-(4-cyano-3-fluorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide
SMILESN#Cc1ccc(Oc2ccc(C(F)(F)C(CN(N)/C=N\N)c3ccc(F)cc3F)nc2)cc1F
InChIInChI=1S/C22H17F5N6O/c23-14-2-5-17(20(25)7-14)18(11-33(30)12-32-29)22(26,27)21-6-4-16(10-31-21)34-15-3-1-13(9-28)19(24)8-15/h1-8,10,12,18H,11,29-30H2/b32-12-
InChIKeyDPWZRTJEEUXPKJ-ULTCEKQJSA-N
MW476.41 g/mol
LogP4.12
Rot. Bonds8

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

N,N'-diamino-N-[3-[5-(4-cyano-3-fluorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide (PubChem CID 134592720) has the molecular formula C22H17F5N6O and a molecular weight of 476.41 g/mol. Its IUPAC name is N,N'-diamino-N-[3-[5-(4-cyano-3-fluorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[3-[5-(4-cyano-3-fluorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide
PubChem CID134592720
Molecular FormulaC22H17F5N6O
Molecular Weight476.41 g/mol
Exact Mass476.14
IUPAC NameN,N'-diamino-N-[3-[5-(4-cyano-3-fluorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide
SMILESN#Cc1ccc(Oc2ccc(C(F)(F)C(CN(N)/C=N\N)c3ccc(F)cc3F)nc2)cc1F
InChIInChI=1S/C22H17F5N6O/c23-14-2-5-17(20(25)7-14)18(11-33(30)12-32-29)22(26,27)21-6-4-16(10-31-21)34-15-3-1-13(9-28)19(24)8-15/h1-8,10,12,18H,11,29-30H2/b32-12-
InChIKeyDPWZRTJEEUXPKJ-ULTCEKQJSA-N
XLogP4.12
TPSA113.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 54.12
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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Related Compounds

N,N'-diamino-N-[3-[5-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide
CID 135293348
N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide
CID 144927630
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
N,N'-diamino-N-[3-(5-benzyl-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide
CID 137427057
N,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propyl]methanimidamide
CID 135293356
N,N'-diamino-N-[3-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide
CID 137426998
N'-[amino-[3-[5-(4-cyano-2-fluorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]amino]methanimidamide
CID 134592735
N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[3-(2,2,2-trifluoroethoxy)propyl]-2-pyridinyl]propyl]methanimidamide
CID 137427015
N,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-pyridin-2-ylpropyl]methanimidamide
CID 137427028
2-fluoro-4-[[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile
CID 103939277
N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(2-fluoro-2-phenylethoxy)-2-pyridinyl]propyl]methanimidamide
CID 135293467
butyl N-aminocarbamate;N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-3,3-difluoro-2-(2-fluoro-4-methylphenyl)propyl]methanethioamide
CID 142354805

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[3-[5-(4-cyano-3-fluorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide?
The IUPAC name of N,N'-diamino-N-[3-[5-(4-cyano-3-fluorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide (CID 134592720) is N,N'-diamino-N-[3-[5-(4-cyano-3-fluorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide.
What is the SMILES notation for N,N'-diamino-N-[3-[5-(4-cyano-3-fluorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide?
The canonical SMILES for N,N'-diamino-N-[3-[5-(4-cyano-3-fluorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide is N#Cc1ccc(Oc2ccc(C(F)(F)C(CN(N)/C=N\N)c3ccc(F)cc3F)nc2)cc1F.
What is the InChIKey of N,N'-diamino-N-[3-[5-(4-cyano-3-fluorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide?
The InChIKey is DPWZRTJEEUXPKJ-ULTCEKQJSA-N. The full InChI is InChI=1S/C22H17F5N6O/c23-14-2-5-17(20(25)7-14)18(11-33(30)12-32-29)22(26,27)21-6-4-16(10-31-21)34-15-3-1-13(9-28)19(24)8-15/h1-8,10,12,18H,11,29-30H2/b32-12-.
What are the key properties of N,N'-diamino-N-[3-[5-(4-cyano-3-fluorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide?
N,N'-diamino-N-[3-[5-(4-cyano-3-fluorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide has a molecular weight of 476.41 g/mol, XLogP of 4.12, 8 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-(4-cyano-3-fluorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide is sourced from PubChem (CID 134592720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).