2-[3-[5-[[2-(difluoromethyl)-4-pyridinyl]oxy]-2-fluorophenyl]-4-formyloxan-3-yl]-1,1-dimethylguanidine

C21H23F3N4O3 — CID 145089139

IUPAC2-[3-[5-[[2-(difluoromethyl)-4-pyridinyl]oxy]-2-fluorophenyl]-4-formyloxan-3-yl]-1,1-dimethylguanidine
SMILESCN(C)/C(N)=N\C1(c2cc(Oc3ccnc(C(F)F)c3)ccc2F)COCCC1C=O
InChIInChI=1S/C21H23F3N4O3/c1-28(2)20(25)27-21(12-30-8-6-13(21)11-29)16-9-14(3-4-17(16)22)31-15-5-7-26-18(10-15)19(23)24/h3-5,7,9-11,13,19H,6,8,12H2,1-2H3,(H2,25,27)
InChIKeyDERCCKKNUKDVRP-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.26
Rot. Bonds6

About 2-[3-[5-[[2-(difluoromethyl)-4-pyridinyl]oxy]-2-fluorophenyl]-4-formyloxan-3-yl]-1,1-dimethylguanidine

2-[3-[5-[[2-(difluoromethyl)-4-pyridinyl]oxy]-2-fluorophenyl]-4-formyloxan-3-yl]-1,1-dimethylguanidine (PubChem CID 145089139) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is 2-[3-[5-[[2-(difluoromethyl)-4-pyridinyl]oxy]-2-fluorophenyl]-4-formyloxan-3-yl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-[3-[5-[[2-(difluoromethyl)-4-pyridinyl]oxy]-2-fluorophenyl]-4-formyloxan-3-yl]-1,1-dimethylguanidine
PubChem CID145089139
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Name2-[3-[5-[[2-(difluoromethyl)-4-pyridinyl]oxy]-2-fluorophenyl]-4-formyloxan-3-yl]-1,1-dimethylguanidine
SMILESCN(C)/C(N)=N\C1(c2cc(Oc3ccnc(C(F)F)c3)ccc2F)COCCC1C=O
InChIInChI=1S/C21H23F3N4O3/c1-28(2)20(25)27-21(12-30-8-6-13(21)11-29)16-9-14(3-4-17(16)22)31-15-5-7-26-18(10-15)19(23)24/h3-5,7,9-11,13,19H,6,8,12H2,1-2H3,(H2,25,27)
InChIKeyDERCCKKNUKDVRP-UHFFFAOYSA-N
XLogP3.26
TPSA90.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;cyclopropane;2-(difluoromethyl)-4-(4-fluorophenoxy)pyridine
CID 145089238
[dimethylamino-[[3-(2-fluoro-5-hydroxyphenyl)-4-formyloxan-3-yl]amino]methylidene]boranylformonitrile
CID 145089152
2-amino-8a-[2-fluoro-5-[[2-(1,2,4-triazol-1-yl)-4-pyridinyl]oxy]phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;cyclopropane
CID 145089182
(4aR,8aS)-2-amino-8a-[2-fluoro-5-[(4-methoxy-2-pyridinyl)oxy]phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 155001039
2-[3-(2-amino-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-8a-yl)-4-fluorophenoxy]pyridine-4-carbonitrile
CID 145089223
2-amino-8a-(2-fluoro-5-pyrazin-2-yloxyphenyl)-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;cyclopropane
CID 145089203
(4aR)-2-amino-8a-[5-(cyclopropylmethoxy)-2-fluorophenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 155001024
2-amino-8a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 145089241
N-[3-(2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide;ethane
CID 144942361
[(3S)-3-(5-amino-2-fluorophenyl)-3-(methylideneamino)oxan-4-yl]methyl thiohypofluorite;ethane
CID 143968475
N-[[5-[(2-acetamido-4-pyridinyl)oxy]-2-pyridinyl]carbamoyl]-2-(oxan-4-yl)acetamide
CID 86272520
N-[3-(2-amino-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 68586906

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[2-(difluoromethyl)-4-pyridinyl]oxy]-2-fluorophenyl]-4-formyloxan-3-yl]-1,1-dimethylguanidine?
The IUPAC name of 2-[3-[5-[[2-(difluoromethyl)-4-pyridinyl]oxy]-2-fluorophenyl]-4-formyloxan-3-yl]-1,1-dimethylguanidine (CID 145089139) is 2-[3-[5-[[2-(difluoromethyl)-4-pyridinyl]oxy]-2-fluorophenyl]-4-formyloxan-3-yl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-[3-[5-[[2-(difluoromethyl)-4-pyridinyl]oxy]-2-fluorophenyl]-4-formyloxan-3-yl]-1,1-dimethylguanidine?
The canonical SMILES for 2-[3-[5-[[2-(difluoromethyl)-4-pyridinyl]oxy]-2-fluorophenyl]-4-formyloxan-3-yl]-1,1-dimethylguanidine is CN(C)/C(N)=N\C1(c2cc(Oc3ccnc(C(F)F)c3)ccc2F)COCCC1C=O.
What is the InChIKey of 2-[3-[5-[[2-(difluoromethyl)-4-pyridinyl]oxy]-2-fluorophenyl]-4-formyloxan-3-yl]-1,1-dimethylguanidine?
The InChIKey is DERCCKKNUKDVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-28(2)20(25)27-21(12-30-8-6-13(21)11-29)16-9-14(3-4-17(16)22)31-15-5-7-26-18(10-15)19(23)24/h3-5,7,9-11,13,19H,6,8,12H2,1-2H3,(H2,25,27).
What are the key properties of 2-[3-[5-[[2-(difluoromethyl)-4-pyridinyl]oxy]-2-fluorophenyl]-4-formyloxan-3-yl]-1,1-dimethylguanidine?
2-[3-[5-[[2-(difluoromethyl)-4-pyridinyl]oxy]-2-fluorophenyl]-4-formyloxan-3-yl]-1,1-dimethylguanidine has a molecular weight of 436.43 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[[2-(difluoromethyl)-4-pyridinyl]oxy]-2-fluorophenyl]-4-formyloxan-3-yl]-1,1-dimethylguanidine is sourced from PubChem (CID 145089139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).