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YYBNUDPLJDFVAZ-JWRMFDMWSA-N

C22H25F3N4O3 — CID 139369105

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(pyrimidin-2-ylamino)cyclohexyl]cyclobutane-1-carboxamide
SMILESO=C(NC1CCC(Nc2ncccn2)CC1)C1CC(Oc2cc(F)ccc2OC(F)F)C1
InChIInChI=1S/C22H25F3N4O3/c23-14-2-7-18(32-21(24)25)19(12-14)31-17-10-13(11-17)20(30)28-15-3-5-16(6-4-15)29-22-26-8-1-9-27-22/h1-2,7-9,12-13,15-17,21H,3-6,10-11H2,(H,28,30)(H,26,27,29)
InChIKeyYYBNUDPLJDFVAZ-UHFFFAOYSA-N
MW450.46 g/mol
LogP3.91
Rot. Bonds8

About YYBNUDPLJDFVAZ-JWRMFDMWSA-N

YYBNUDPLJDFVAZ-JWRMFDMWSA-N (PubChem CID 139369105) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(pyrimidin-2-ylamino)cyclohexyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameYYBNUDPLJDFVAZ-JWRMFDMWSA-N
PubChem CID139369105
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC Name3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(pyrimidin-2-ylamino)cyclohexyl]cyclobutane-1-carboxamide
SMILESO=C(NC1CCC(Nc2ncccn2)CC1)C1CC(Oc2cc(F)ccc2OC(F)F)C1
InChIInChI=1S/C22H25F3N4O3/c23-14-2-7-18(32-21(24)25)19(12-14)31-17-10-13(11-17)20(30)28-15-3-5-16(6-4-15)29-22-26-8-1-9-27-22/h1-2,7-9,12-13,15-17,21H,3-6,10-11H2,(H,28,30)(H,26,27,29)
InChIKeyYYBNUDPLJDFVAZ-UHFFFAOYSA-N
XLogP3.91
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of YYBNUDPLJDFVAZ-JWRMFDMWSA-N?
The IUPAC name of YYBNUDPLJDFVAZ-JWRMFDMWSA-N (CID 139369105) is 3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(pyrimidin-2-ylamino)cyclohexyl]cyclobutane-1-carboxamide.
What is the SMILES notation for YYBNUDPLJDFVAZ-JWRMFDMWSA-N?
The canonical SMILES for YYBNUDPLJDFVAZ-JWRMFDMWSA-N is O=C(NC1CCC(Nc2ncccn2)CC1)C1CC(Oc2cc(F)ccc2OC(F)F)C1.
What is the InChIKey of YYBNUDPLJDFVAZ-JWRMFDMWSA-N?
The InChIKey is YYBNUDPLJDFVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c23-14-2-7-18(32-21(24)25)19(12-14)31-17-10-13(11-17)20(30)28-15-3-5-16(6-4-15)29-22-26-8-1-9-27-22/h1-2,7-9,12-13,15-17,21H,3-6,10-11H2,(H,28,30)(H,26,27,29).
What are the key properties of YYBNUDPLJDFVAZ-JWRMFDMWSA-N?
YYBNUDPLJDFVAZ-JWRMFDMWSA-N has a molecular weight of 450.46 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for YYBNUDPLJDFVAZ-JWRMFDMWSA-N is sourced from PubChem (CID 139369105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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