(3R)-4-[4-(2-fluoro-3-methylsulfonylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine

C28H30FN5O4S — CID 118869242

IUPAC(3R)-4-[4-(2-fluoro-3-methylsulfonylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1cc(-c2cccc(S(C)(=O)=O)c2F)c2ccnc(-c3ccnn3C3CCCCO3)c2n1
InChIInChI=1S/C28H30FN5O4S/c1-18-17-37-15-13-33(18)24-16-21(19-6-5-7-23(26(19)29)39(2,35)36)20-9-11-30-28(27(20)32-24)22-10-12-31-34(22)25-8-3-4-14-38-25/h5-7,9-12,16,18,25H,3-4,8,13-15,17H2,1-2H3/t18-,25?/m1/s1
InChIKeyUEGBXNPBXRYTEO-YDONVPIESA-N
MW551.64 g/mol
LogP4.63
Rot. Bonds5

About (3R)-4-[4-(2-fluoro-3-methylsulfonylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine

(3R)-4-[4-(2-fluoro-3-methylsulfonylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine (PubChem CID 118869242) has the molecular formula C28H30FN5O4S and a molecular weight of 551.64 g/mol. Its IUPAC name is (3R)-4-[4-(2-fluoro-3-methylsulfonylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[4-(2-fluoro-3-methylsulfonylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine
PubChem CID118869242
Molecular FormulaC28H30FN5O4S
Molecular Weight551.64 g/mol
Exact Mass551.20
IUPAC Name(3R)-4-[4-(2-fluoro-3-methylsulfonylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1cc(-c2cccc(S(C)(=O)=O)c2F)c2ccnc(-c3ccnn3C3CCCCO3)c2n1
InChIInChI=1S/C28H30FN5O4S/c1-18-17-37-15-13-33(18)24-16-21(19-6-5-7-23(26(19)29)39(2,35)36)20-9-11-30-28(27(20)32-24)22-10-12-31-34(22)25-8-3-4-14-38-25/h5-7,9-12,16,18,25H,3-4,8,13-15,17H2,1-2H3/t18-,25?/m1/s1
InChIKeyUEGBXNPBXRYTEO-YDONVPIESA-N
XLogP4.63
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

US10772893, Example 286
CID 118869094
4-[4-(Methylsulfonyl)phenyl]-2-(4-morpholinyl)-8-(1H-pyrazol-3-yl)-1,7-naphthyridine
CID 118869191
imino-methyl-[6-methyl-5-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]-2-pyridinyl]-oxo-lambda6-sulfane
CID 118890833
1-[1-(5-Methyl-2-pyridinyl)piperidin-4-yl]-5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridine
CID 127048821
4-[5-fluoro-6-(methylsulfonyl)pyridin-3-yl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridine
CID 118869087
4-[2-fluoro-4-(methylsulfonyl)phenyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridine
CID 118869111
4-(2-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridine
CID 118869157
2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline
CID 118869189
5-fluoro-2-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline
CID 118869320
N-(4-fluorophenyl)-N-methyl-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-amine
CID 118869337
2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-4-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]-1,7-naphthyridine
CID 118869349
4-(2,3-difluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridine
CID 118869369

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(2-fluoro-3-methylsulfonylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[4-(2-fluoro-3-methylsulfonylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine (CID 118869242) is (3R)-4-[4-(2-fluoro-3-methylsulfonylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[4-(2-fluoro-3-methylsulfonylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[4-(2-fluoro-3-methylsulfonylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine is C[C@@H]1COCCN1c1cc(-c2cccc(S(C)(=O)=O)c2F)c2ccnc(-c3ccnn3C3CCCCO3)c2n1.
What is the InChIKey of (3R)-4-[4-(2-fluoro-3-methylsulfonylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine?
The InChIKey is UEGBXNPBXRYTEO-YDONVPIESA-N. The full InChI is InChI=1S/C28H30FN5O4S/c1-18-17-37-15-13-33(18)24-16-21(19-6-5-7-23(26(19)29)39(2,35)36)20-9-11-30-28(27(20)32-24)22-10-12-31-34(22)25-8-3-4-14-38-25/h5-7,9-12,16,18,25H,3-4,8,13-15,17H2,1-2H3/t18-,25?/m1/s1.
What are the key properties of (3R)-4-[4-(2-fluoro-3-methylsulfonylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine?
(3R)-4-[4-(2-fluoro-3-methylsulfonylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine has a molecular weight of 551.64 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(2-fluoro-3-methylsulfonylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine is sourced from PubChem (CID 118869242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).