4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-(6-fluoro-1H-indol-4-yl)-2-pyridinyl]-3-methylmorpholine

C22H23FN6O — CID 139406133

IUPAC4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-(6-fluoro-1H-indol-4-yl)-2-pyridinyl]-3-methylmorpholine
SMILESCc1nnc(C)n1-c1cc(-c2cc(F)cc3[nH]ccc23)nc(N2CCOCC2C)c1
InChIInChI=1S/C22H23FN6O/c1-13-12-30-7-6-28(13)22-11-17(29-14(2)26-27-15(29)3)10-21(25-22)19-8-16(23)9-20-18(19)4-5-24-20/h4-5,8-11,13,24H,6-7,12H2,1-3H3
InChIKeyIRJQRMNAAAIUES-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.79
Rot. Bonds3

About 4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-(6-fluoro-1H-indol-4-yl)-2-pyridinyl]-3-methylmorpholine

4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-(6-fluoro-1H-indol-4-yl)-2-pyridinyl]-3-methylmorpholine (PubChem CID 139406133) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-(6-fluoro-1H-indol-4-yl)-2-pyridinyl]-3-methylmorpholine.

Molecular Properties

Compound Name4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-(6-fluoro-1H-indol-4-yl)-2-pyridinyl]-3-methylmorpholine
PubChem CID139406133
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-(6-fluoro-1H-indol-4-yl)-2-pyridinyl]-3-methylmorpholine
SMILESCc1nnc(C)n1-c1cc(-c2cc(F)cc3[nH]ccc23)nc(N2CCOCC2C)c1
InChIInChI=1S/C22H23FN6O/c1-13-12-30-7-6-28(13)22-11-17(29-14(2)26-27-15(29)3)10-21(25-22)19-8-16(23)9-20-18(19)4-5-24-20/h4-5,8-11,13,24H,6-7,12H2,1-3H3
InChIKeyIRJQRMNAAAIUES-UHFFFAOYSA-N
XLogP3.79
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-(6-fluoro-1H-indol-4-yl)-2-pyridinyl]-3-methylmorpholine?
The IUPAC name of 4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-(6-fluoro-1H-indol-4-yl)-2-pyridinyl]-3-methylmorpholine (CID 139406133) is 4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-(6-fluoro-1H-indol-4-yl)-2-pyridinyl]-3-methylmorpholine.
What is the SMILES notation for 4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-(6-fluoro-1H-indol-4-yl)-2-pyridinyl]-3-methylmorpholine?
The canonical SMILES for 4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-(6-fluoro-1H-indol-4-yl)-2-pyridinyl]-3-methylmorpholine is Cc1nnc(C)n1-c1cc(-c2cc(F)cc3[nH]ccc23)nc(N2CCOCC2C)c1.
What is the InChIKey of 4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-(6-fluoro-1H-indol-4-yl)-2-pyridinyl]-3-methylmorpholine?
The InChIKey is IRJQRMNAAAIUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-13-12-30-7-6-28(13)22-11-17(29-14(2)26-27-15(29)3)10-21(25-22)19-8-16(23)9-20-18(19)4-5-24-20/h4-5,8-11,13,24H,6-7,12H2,1-3H3.
What are the key properties of 4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-(6-fluoro-1H-indol-4-yl)-2-pyridinyl]-3-methylmorpholine?
4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-(6-fluoro-1H-indol-4-yl)-2-pyridinyl]-3-methylmorpholine has a molecular weight of 406.47 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-(6-fluoro-1H-indol-4-yl)-2-pyridinyl]-3-methylmorpholine is sourced from PubChem (CID 139406133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).