(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-6-[[1-[(2R)-2-hydroxy-3-methoxy-2-methylpropanoyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one

C27H28ClF3N6O4 — CID 171608503

IUPAC(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-6-[[1-[(2R)-2-hydroxy-3-methoxy-2-methylpropanoyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one
SMILESCOC[C@@](C)(O)C(=O)N1CC(Nc2ncc3c(c2F)[C@@](C)(c2cccc(Cl)c2F)CN(c2nn(C)cc2F)C3=O)C1
InChIInChI=1S/C27H28ClF3N6O4/c1-26(16-6-5-7-17(28)20(16)30)12-37(23-18(29)11-35(3)34-23)24(38)15-8-32-22(21(31)19(15)26)33-14-9-36(10-14)25(39)27(2,40)13-41-4/h5-8,11,14,40H,9-10,12-13H2,1-4H3,(H,32,33)/t26-,27-/m1/s1
InChIKeyKJQXWGWUHCVVBT-KAYWLYCHSA-N
MW593.01 g/mol
LogP2.87
Rot. Bonds7

About (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-6-[[1-[(2R)-2-hydroxy-3-methoxy-2-methylpropanoyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one

(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-6-[[1-[(2R)-2-hydroxy-3-methoxy-2-methylpropanoyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one (PubChem CID 171608503) has the molecular formula C27H28ClF3N6O4 and a molecular weight of 593.01 g/mol. Its IUPAC name is (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-6-[[1-[(2R)-2-hydroxy-3-methoxy-2-methylpropanoyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-6-[[1-[(2R)-2-hydroxy-3-methoxy-2-methylpropanoyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one
PubChem CID171608503
Molecular FormulaC27H28ClF3N6O4
Molecular Weight593.01 g/mol
Exact Mass592.18
IUPAC Name(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-6-[[1-[(2R)-2-hydroxy-3-methoxy-2-methylpropanoyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one
SMILESCOC[C@@](C)(O)C(=O)N1CC(Nc2ncc3c(c2F)[C@@](C)(c2cccc(Cl)c2F)CN(c2nn(C)cc2F)C3=O)C1
InChIInChI=1S/C27H28ClF3N6O4/c1-26(16-6-5-7-17(28)20(16)30)12-37(23-18(29)11-35(3)34-23)24(38)15-8-32-22(21(31)19(15)26)33-14-9-36(10-14)25(39)27(2,40)13-41-4/h5-8,11,14,40H,9-10,12-13H2,1-4H3,(H,32,33)/t26-,27-/m1/s1
InChIKeyKJQXWGWUHCVVBT-KAYWLYCHSA-N
XLogP2.87
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.01
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-6-[[1-[(2R)-2-hydroxy-3-methoxy-2-methylpropanoyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-6-[[1-[(2R)-2-hydroxy-3-methoxy-2-methylpropanoyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one?
The IUPAC name of (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-6-[[1-[(2R)-2-hydroxy-3-methoxy-2-methylpropanoyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one (CID 171608503) is (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-6-[[1-[(2R)-2-hydroxy-3-methoxy-2-methylpropanoyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one.
What is the SMILES notation for (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-6-[[1-[(2R)-2-hydroxy-3-methoxy-2-methylpropanoyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one?
The canonical SMILES for (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-6-[[1-[(2R)-2-hydroxy-3-methoxy-2-methylpropanoyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one is COC[C@@](C)(O)C(=O)N1CC(Nc2ncc3c(c2F)[C@@](C)(c2cccc(Cl)c2F)CN(c2nn(C)cc2F)C3=O)C1.
What is the InChIKey of (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-6-[[1-[(2R)-2-hydroxy-3-methoxy-2-methylpropanoyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one?
The InChIKey is KJQXWGWUHCVVBT-KAYWLYCHSA-N. The full InChI is InChI=1S/C27H28ClF3N6O4/c1-26(16-6-5-7-17(28)20(16)30)12-37(23-18(29)11-35(3)34-23)24(38)15-8-32-22(21(31)19(15)26)33-14-9-36(10-14)25(39)27(2,40)13-41-4/h5-8,11,14,40H,9-10,12-13H2,1-4H3,(H,32,33)/t26-,27-/m1/s1.
What are the key properties of (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-6-[[1-[(2R)-2-hydroxy-3-methoxy-2-methylpropanoyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one?
(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-6-[[1-[(2R)-2-hydroxy-3-methoxy-2-methylpropanoyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one has a molecular weight of 593.01 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-6-[[1-[(2R)-2-hydroxy-3-methoxy-2-methylpropanoyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one is sourced from PubChem (CID 171608503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).