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

C22H20F5N5O2 — CID 135293331

IUPACN,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxypropyl]methanimidamide
SMILESN/N=C\N(N)CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(OCc2cccc(F)c2)cn1
InChIInChI=1S/C22H20F5N5O2/c23-15-3-1-2-14(8-15)11-34-17-5-7-20(30-10-17)22(26,27)21(33,12-32(29)13-31-28)18-6-4-16(24)9-19(18)25/h1-10,13,33H,11-12,28-29H2/b31-13-
InChIKeyCQROEGBTPQCILA-AAPHRLRXSA-N
MW481.43 g/mol
LogP3.14
Rot. Bonds9

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

N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxypropyl]methanimidamide (PubChem CID 135293331) has the molecular formula C22H20F5N5O2 and a molecular weight of 481.43 g/mol. Its IUPAC name is N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxypropyl]methanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxypropyl]methanimidamide
PubChem CID135293331
Molecular FormulaC22H20F5N5O2
Molecular Weight481.43 g/mol
Exact Mass481.15
IUPAC NameN,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxypropyl]methanimidamide
SMILESN/N=C\N(N)CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(OCc2cccc(F)c2)cn1
InChIInChI=1S/C22H20F5N5O2/c23-15-3-1-2-14(8-15)11-34-17-5-7-20(30-10-17)22(26,27)21(33,12-32(29)13-31-28)18-6-4-16(24)9-19(18)25/h1-10,13,33H,11-12,28-29H2/b31-13-
InChIKeyCQROEGBTPQCILA-AAPHRLRXSA-N
XLogP3.14
TPSA109.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 53.14
H-Bond Donors ≤ 53
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-[2-(2,4-difluorophenyl)-3-[5-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide
CID 134288898
N,N'-diamino-N-[3-[5-[2-(5-cyano-2-fluorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide
CID 134288810
N'-[amino-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]propyl]amino]methanimidamide
CID 135293369
N,N'-diamino-N-[3-[5-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide
CID 135293348
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(pyridin-4-ylmethoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
CID 71139365
1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl-methylamino]-2-methylpropan-2-ol
CID 86567944
3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-(5-iodo-2-pyridinyl)propan-2-ol
CID 118397062
N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide
CID 178082572
2-(2,4-difluorophenyl)-1,1-difluoro-3-hydrazinyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol
CID 178082552
N,N'-diamino-N-[3-(5-benzyl-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide
CID 137427057
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
CID 86567844
2-(2,4-difluorophenyl)-1,1-difluoro-3-(2H-tetrazol-5-yl)-1-[5-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]propan-2-ol
CID 71621012

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxypropyl]methanimidamide?
The IUPAC name of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxypropyl]methanimidamide (CID 135293331) is N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxypropyl]methanimidamide.
What is the SMILES notation for N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxypropyl]methanimidamide?
The canonical SMILES for N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxypropyl]methanimidamide is N/N=C\N(N)CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(OCc2cccc(F)c2)cn1.
What is the InChIKey of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxypropyl]methanimidamide?
The InChIKey is CQROEGBTPQCILA-AAPHRLRXSA-N. The full InChI is InChI=1S/C22H20F5N5O2/c23-15-3-1-2-14(8-15)11-34-17-5-7-20(30-10-17)22(26,27)21(33,12-32(29)13-31-28)18-6-4-16(24)9-19(18)25/h1-10,13,33H,11-12,28-29H2/b31-13-.
What are the key properties of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxypropyl]methanimidamide?
N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxypropyl]methanimidamide has a molecular weight of 481.43 g/mol, XLogP of 3.14, 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)-3,3-difluoro-3-[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxypropyl]methanimidamide is sourced from PubChem (CID 135293331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).