N-[(2,6-difluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine

C21H18F5N5O — CID 118029794

IUPACN-[(2,6-difluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine
SMILESCC1(C)CC(c2cc(C(F)(F)F)n(-c3ccc(NCc4c(F)cccc4F)cn3)n2)=NO1
InChIInChI=1S/C21H18F5N5O/c1-20(2)9-17(30-32-20)16-8-18(21(24,25)26)31(29-16)19-7-6-12(10-28-19)27-11-13-14(22)4-3-5-15(13)23/h3-8,10,27H,9,11H2,1-2H3
InChIKeyVHSPBOZHCLQGBJ-UHFFFAOYSA-N
MW451.40 g/mol
LogP5.08
Rot. Bonds5

About N-[(2,6-difluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine

N-[(2,6-difluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine (PubChem CID 118029794) has the molecular formula C21H18F5N5O and a molecular weight of 451.40 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine
PubChem CID118029794
Molecular FormulaC21H18F5N5O
Molecular Weight451.40 g/mol
Exact Mass451.14
IUPAC NameN-[(2,6-difluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine
SMILESCC1(C)CC(c2cc(C(F)(F)F)n(-c3ccc(NCc4c(F)cccc4F)cn3)n2)=NO1
InChIInChI=1S/C21H18F5N5O/c1-20(2)9-17(30-32-20)16-8-18(21(24,25)26)31(29-16)19-7-6-12(10-28-19)27-11-13-14(22)4-3-5-15(13)23/h3-8,10,27H,9,11H2,1-2H3
InChIKeyVHSPBOZHCLQGBJ-UHFFFAOYSA-N
XLogP5.08
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.40
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine (CID 118029794) is N-[(2,6-difluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine is CC1(C)CC(c2cc(C(F)(F)F)n(-c3ccc(NCc4c(F)cccc4F)cn3)n2)=NO1.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine?
The InChIKey is VHSPBOZHCLQGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N5O/c1-20(2)9-17(30-32-20)16-8-18(21(24,25)26)31(29-16)19-7-6-12(10-28-19)27-11-13-14(22)4-3-5-15(13)23/h3-8,10,27H,9,11H2,1-2H3.
What are the key properties of N-[(2,6-difluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine?
N-[(2,6-difluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine has a molecular weight of 451.40 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine is sourced from PubChem (CID 118029794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).