N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine

C18H15F5N4O — CID 71086613

IUPACN-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
SMILESCOc1cc(F)c(CNc2ccc(-n3nc(C(F)(F)F)cc3C)cn2)c(F)c1
InChIInChI=1S/C18H15F5N4O/c1-10-5-16(18(21,22)23)26-27(10)11-3-4-17(24-8-11)25-9-13-14(19)6-12(28-2)7-15(13)20/h3-8H,9H2,1-2H3,(H,24,25)
InChIKeyWOLMWVRDIPTCLL-UHFFFAOYSA-N
MW398.34 g/mol
LogP4.49
Rot. Bonds5

About N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine

N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine (PubChem CID 71086613) has the molecular formula C18H15F5N4O and a molecular weight of 398.34 g/mol. Its IUPAC name is N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
PubChem CID71086613
Molecular FormulaC18H15F5N4O
Molecular Weight398.34 g/mol
Exact Mass398.12
IUPAC NameN-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
SMILESCOc1cc(F)c(CNc2ccc(-n3nc(C(F)(F)F)cc3C)cn2)c(F)c1
InChIInChI=1S/C18H15F5N4O/c1-10-5-16(18(21,22)23)26-27(10)11-3-4-17(24-8-11)25-9-13-14(19)6-12(28-2)7-15(13)20/h3-8H,9H2,1-2H3,(H,24,25)
InChIKeyWOLMWVRDIPTCLL-UHFFFAOYSA-N
XLogP4.49
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine?
The IUPAC name of N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine (CID 71086613) is N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine.
What is the SMILES notation for N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine?
The canonical SMILES for N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine is COc1cc(F)c(CNc2ccc(-n3nc(C(F)(F)F)cc3C)cn2)c(F)c1.
What is the InChIKey of N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine?
The InChIKey is WOLMWVRDIPTCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F5N4O/c1-10-5-16(18(21,22)23)26-27(10)11-3-4-17(24-8-11)25-9-13-14(19)6-12(28-2)7-15(13)20/h3-8H,9H2,1-2H3,(H,24,25).
What are the key properties of N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine?
N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine has a molecular weight of 398.34 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine is sourced from PubChem (CID 71086613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).