N-[(2,6-difluorophenyl)methyl]-5-(3,5-dimethyl-1,2-benzoxazol-6-yl)pyridin-2-amine

C21H17F2N3O — CID 71105351

IUPACN-[(2,6-difluorophenyl)methyl]-5-(3,5-dimethyl-1,2-benzoxazol-6-yl)pyridin-2-amine
SMILESCc1cc2c(C)noc2cc1-c1ccc(NCc2c(F)cccc2F)nc1
InChIInChI=1S/C21H17F2N3O/c1-12-8-16-13(2)26-27-20(16)9-15(12)14-6-7-21(24-10-14)25-11-17-18(22)4-3-5-19(17)23/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeyYCWBJTKKSWPHJX-UHFFFAOYSA-N
MW365.38 g/mol
LogP5.40
Rot. Bonds4

About N-[(2,6-difluorophenyl)methyl]-5-(3,5-dimethyl-1,2-benzoxazol-6-yl)pyridin-2-amine

N-[(2,6-difluorophenyl)methyl]-5-(3,5-dimethyl-1,2-benzoxazol-6-yl)pyridin-2-amine (PubChem CID 71105351) has the molecular formula C21H17F2N3O and a molecular weight of 365.38 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-5-(3,5-dimethyl-1,2-benzoxazol-6-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-5-(3,5-dimethyl-1,2-benzoxazol-6-yl)pyridin-2-amine
PubChem CID71105351
Molecular FormulaC21H17F2N3O
Molecular Weight365.38 g/mol
Exact Mass365.13
IUPAC NameN-[(2,6-difluorophenyl)methyl]-5-(3,5-dimethyl-1,2-benzoxazol-6-yl)pyridin-2-amine
SMILESCc1cc2c(C)noc2cc1-c1ccc(NCc2c(F)cccc2F)nc1
InChIInChI=1S/C21H17F2N3O/c1-12-8-16-13(2)26-27-20(16)9-15(12)14-6-7-21(24-10-14)25-11-17-18(22)4-3-5-19(17)23/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeyYCWBJTKKSWPHJX-UHFFFAOYSA-N
XLogP5.40
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.38
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-5-(3,5-dimethyl-1,2-benzoxazol-6-yl)pyridin-2-amine?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-5-(3,5-dimethyl-1,2-benzoxazol-6-yl)pyridin-2-amine (CID 71105351) is N-[(2,6-difluorophenyl)methyl]-5-(3,5-dimethyl-1,2-benzoxazol-6-yl)pyridin-2-amine.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-5-(3,5-dimethyl-1,2-benzoxazol-6-yl)pyridin-2-amine?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-5-(3,5-dimethyl-1,2-benzoxazol-6-yl)pyridin-2-amine is Cc1cc2c(C)noc2cc1-c1ccc(NCc2c(F)cccc2F)nc1.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-5-(3,5-dimethyl-1,2-benzoxazol-6-yl)pyridin-2-amine?
The InChIKey is YCWBJTKKSWPHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O/c1-12-8-16-13(2)26-27-20(16)9-15(12)14-6-7-21(24-10-14)25-11-17-18(22)4-3-5-19(17)23/h3-10H,11H2,1-2H3,(H,24,25).
What are the key properties of N-[(2,6-difluorophenyl)methyl]-5-(3,5-dimethyl-1,2-benzoxazol-6-yl)pyridin-2-amine?
N-[(2,6-difluorophenyl)methyl]-5-(3,5-dimethyl-1,2-benzoxazol-6-yl)pyridin-2-amine has a molecular weight of 365.38 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-5-(3,5-dimethyl-1,2-benzoxazol-6-yl)pyridin-2-amine is sourced from PubChem (CID 71105351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).