(2S,6R)-2-[[7-(1-tert-butylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-6-(difluoromethyl)morpholine

C21H25F2N5O2 — CID 176863436

IUPAC(2S,6R)-2-[[7-(1-tert-butylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-6-(difluoromethyl)morpholine
SMILESCC(C)(C)n1cc(-c2cc3ncccc3c(OC[C@@H]3CNC[C@H](C(F)F)O3)n2)cn1
InChIInChI=1S/C21H25F2N5O2/c1-21(2,3)28-11-13(8-26-28)16-7-17-15(5-4-6-25-17)20(27-16)29-12-14-9-24-10-18(30-14)19(22)23/h4-8,11,14,18-19,24H,9-10,12H2,1-3H3/t14-,18+/m0/s1
InChIKeyVYZKZCJORISPJJ-KBXCAEBGSA-N
MW417.46 g/mol
LogP3.25
Rot. Bonds5

About (2S,6R)-2-[[7-(1-tert-butylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-6-(difluoromethyl)morpholine

(2S,6R)-2-[[7-(1-tert-butylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-6-(difluoromethyl)morpholine (PubChem CID 176863436) has the molecular formula C21H25F2N5O2 and a molecular weight of 417.46 g/mol. Its IUPAC name is (2S,6R)-2-[[7-(1-tert-butylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-6-(difluoromethyl)morpholine.

Molecular Properties

Compound Name(2S,6R)-2-[[7-(1-tert-butylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-6-(difluoromethyl)morpholine
PubChem CID176863436
Molecular FormulaC21H25F2N5O2
Molecular Weight417.46 g/mol
Exact Mass417.20
IUPAC Name(2S,6R)-2-[[7-(1-tert-butylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-6-(difluoromethyl)morpholine
SMILESCC(C)(C)n1cc(-c2cc3ncccc3c(OC[C@@H]3CNC[C@H](C(F)F)O3)n2)cn1
InChIInChI=1S/C21H25F2N5O2/c1-21(2,3)28-11-13(8-26-28)16-7-17-15(5-4-6-25-17)20(27-16)29-12-14-9-24-10-18(30-14)19(22)23/h4-8,11,14,18-19,24H,9-10,12H2,1-3H3/t14-,18+/m0/s1
InChIKeyVYZKZCJORISPJJ-KBXCAEBGSA-N
XLogP3.25
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-[[7-(1-tert-butylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-6-(difluoromethyl)morpholine?
The IUPAC name of (2S,6R)-2-[[7-(1-tert-butylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-6-(difluoromethyl)morpholine (CID 176863436) is (2S,6R)-2-[[7-(1-tert-butylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-6-(difluoromethyl)morpholine.
What is the SMILES notation for (2S,6R)-2-[[7-(1-tert-butylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-6-(difluoromethyl)morpholine?
The canonical SMILES for (2S,6R)-2-[[7-(1-tert-butylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-6-(difluoromethyl)morpholine is CC(C)(C)n1cc(-c2cc3ncccc3c(OC[C@@H]3CNC[C@H](C(F)F)O3)n2)cn1.
What is the InChIKey of (2S,6R)-2-[[7-(1-tert-butylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-6-(difluoromethyl)morpholine?
The InChIKey is VYZKZCJORISPJJ-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H25F2N5O2/c1-21(2,3)28-11-13(8-26-28)16-7-17-15(5-4-6-25-17)20(27-16)29-12-14-9-24-10-18(30-14)19(22)23/h4-8,11,14,18-19,24H,9-10,12H2,1-3H3/t14-,18+/m0/s1.
What are the key properties of (2S,6R)-2-[[7-(1-tert-butylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-6-(difluoromethyl)morpholine?
(2S,6R)-2-[[7-(1-tert-butylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-6-(difluoromethyl)morpholine has a molecular weight of 417.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-[[7-(1-tert-butylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-6-(difluoromethyl)morpholine is sourced from PubChem (CID 176863436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).