(3R)-3-methyl-4-[8-[2-(oxan-2-yl)pyrazol-3-yl]-4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]morpholine

C26H28F3N7O2 — CID 118869349

IUPAC(3R)-3-methyl-4-[8-[2-(oxan-2-yl)pyrazol-3-yl]-4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]morpholine
SMILESC[C@@H]1COCCN1c1cc(-c2ccnn2CC(F)(F)F)c2ccnc(-c3ccnn3C3CCCCO3)c2n1
InChIInChI=1S/C26H28F3N7O2/c1-17-15-37-13-11-34(17)22-14-19(20-6-9-31-35(20)16-26(27,28)29)18-5-8-30-25(24(18)33-22)21-7-10-32-36(21)23-4-2-3-12-38-23/h5-10,14,17,23H,2-4,11-13,15-16H2,1H3/t17-,23?/m1/s1
InChIKeyVJJDXYKVMVQLIX-LIXIDFRTSA-N
MW527.55 g/mol
LogP4.84
Rot. Bonds5

About (3R)-3-methyl-4-[8-[2-(oxan-2-yl)pyrazol-3-yl]-4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]morpholine

(3R)-3-methyl-4-[8-[2-(oxan-2-yl)pyrazol-3-yl]-4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]morpholine (PubChem CID 118869349) has the molecular formula C26H28F3N7O2 and a molecular weight of 527.55 g/mol. Its IUPAC name is (3R)-3-methyl-4-[8-[2-(oxan-2-yl)pyrazol-3-yl]-4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]morpholine.

Molecular Properties

Compound Name(3R)-3-methyl-4-[8-[2-(oxan-2-yl)pyrazol-3-yl]-4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]morpholine
PubChem CID118869349
Molecular FormulaC26H28F3N7O2
Molecular Weight527.55 g/mol
Exact Mass527.23
IUPAC Name(3R)-3-methyl-4-[8-[2-(oxan-2-yl)pyrazol-3-yl]-4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]morpholine
SMILESC[C@@H]1COCCN1c1cc(-c2ccnn2CC(F)(F)F)c2ccnc(-c3ccnn3C3CCCCO3)c2n1
InChIInChI=1S/C26H28F3N7O2/c1-17-15-37-13-11-34(17)22-14-19(20-6-9-31-35(20)16-26(27,28)29)18-5-8-30-25(24(18)33-22)21-7-10-32-36(21)23-4-2-3-12-38-23/h5-10,14,17,23H,2-4,11-13,15-16H2,1H3/t17-,23?/m1/s1
InChIKeyVJJDXYKVMVQLIX-LIXIDFRTSA-N
XLogP4.84
TPSA83.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-[8-[2-(oxan-2-yl)pyrazol-3-yl]-4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]morpholine?
The IUPAC name of (3R)-3-methyl-4-[8-[2-(oxan-2-yl)pyrazol-3-yl]-4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]morpholine (CID 118869349) is (3R)-3-methyl-4-[8-[2-(oxan-2-yl)pyrazol-3-yl]-4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]morpholine.
What is the SMILES notation for (3R)-3-methyl-4-[8-[2-(oxan-2-yl)pyrazol-3-yl]-4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]morpholine?
The canonical SMILES for (3R)-3-methyl-4-[8-[2-(oxan-2-yl)pyrazol-3-yl]-4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]morpholine is C[C@@H]1COCCN1c1cc(-c2ccnn2CC(F)(F)F)c2ccnc(-c3ccnn3C3CCCCO3)c2n1.
What is the InChIKey of (3R)-3-methyl-4-[8-[2-(oxan-2-yl)pyrazol-3-yl]-4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]morpholine?
The InChIKey is VJJDXYKVMVQLIX-LIXIDFRTSA-N. The full InChI is InChI=1S/C26H28F3N7O2/c1-17-15-37-13-11-34(17)22-14-19(20-6-9-31-35(20)16-26(27,28)29)18-5-8-30-25(24(18)33-22)21-7-10-32-36(21)23-4-2-3-12-38-23/h5-10,14,17,23H,2-4,11-13,15-16H2,1H3/t17-,23?/m1/s1.
What are the key properties of (3R)-3-methyl-4-[8-[2-(oxan-2-yl)pyrazol-3-yl]-4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]morpholine?
(3R)-3-methyl-4-[8-[2-(oxan-2-yl)pyrazol-3-yl]-4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]morpholine has a molecular weight of 527.55 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-[8-[2-(oxan-2-yl)pyrazol-3-yl]-4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]morpholine is sourced from PubChem (CID 118869349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).