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

C21H18ClF4N5O — CID 118029793

IUPACN-[(2-chloro-6-fluorophenyl)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)cccc4Cl)cn3)n2)=NO1
InChIInChI=1S/C21H18ClF4N5O/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
InChIKeyNXOBAJGASFKHKY-UHFFFAOYSA-N
MW467.85 g/mol
LogP5.59
Rot. Bonds5

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

N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine (PubChem CID 118029793) has the molecular formula C21H18ClF4N5O and a molecular weight of 467.85 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine
PubChem CID118029793
Molecular FormulaC21H18ClF4N5O
Molecular Weight467.85 g/mol
Exact Mass467.11
IUPAC NameN-[(2-chloro-6-fluorophenyl)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)cccc4Cl)cn3)n2)=NO1
InChIInChI=1S/C21H18ClF4N5O/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
InChIKeyNXOBAJGASFKHKY-UHFFFAOYSA-N
XLogP5.59
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.85
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine (CID 118029793) is N-[(2-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)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)cccc4Cl)cn3)n2)=NO1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine?
The InChIKey is NXOBAJGASFKHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF4N5O/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-chloro-6-fluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine?
N-[(2-chloro-6-fluorophenyl)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 467.85 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)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 118029793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).