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

C28H28ClF3N6O3 — CID 171608584

IUPAC(4R)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(2S)-2-cyclopropyl-2-hydroxypropanoyl]azetidin-3-yl]amino]-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one
SMILESCn1cc(F)c(N2C[C@](C)(c3cccc(Cl)c3F)c3c(cnc(NC4CN(C(=O)[C@@](C)(O)C5CC5)C4)c3F)C2=O)n1
InChIInChI=1S/C28H28ClF3N6O3/c1-27(17-5-4-6-18(29)21(17)31)13-38(24-19(30)12-36(3)35-24)25(39)16-9-33-23(22(32)20(16)27)34-15-10-37(11-15)26(40)28(2,41)14-7-8-14/h4-6,9,12,14-15,41H,7-8,10-11,13H2,1-3H3,(H,33,34)/t27-,28+/m1/s1
InChIKeyZDGLVTACJZNVRK-IZLXSDGUSA-N
MW589.02 g/mol
LogP3.64
Rot. Bonds6

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

(4R)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(2S)-2-cyclopropyl-2-hydroxypropanoyl]azetidin-3-yl]amino]-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one (PubChem CID 171608584) has the molecular formula C28H28ClF3N6O3 and a molecular weight of 589.02 g/mol. Its IUPAC name is (4R)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(2S)-2-cyclopropyl-2-hydroxypropanoyl]azetidin-3-yl]amino]-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name(4R)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(2S)-2-cyclopropyl-2-hydroxypropanoyl]azetidin-3-yl]amino]-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one
PubChem CID171608584
Molecular FormulaC28H28ClF3N6O3
Molecular Weight589.02 g/mol
Exact Mass588.19
IUPAC Name(4R)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(2S)-2-cyclopropyl-2-hydroxypropanoyl]azetidin-3-yl]amino]-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one
SMILESCn1cc(F)c(N2C[C@](C)(c3cccc(Cl)c3F)c3c(cnc(NC4CN(C(=O)[C@@](C)(O)C5CC5)C4)c3F)C2=O)n1
InChIInChI=1S/C28H28ClF3N6O3/c1-27(17-5-4-6-18(29)21(17)31)13-38(24-19(30)12-36(3)35-24)25(39)16-9-33-23(22(32)20(16)27)34-15-10-37(11-15)26(40)28(2,41)14-7-8-14/h4-6,9,12,14-15,41H,7-8,10-11,13H2,1-3H3,(H,33,34)/t27-,28+/m1/s1
InChIKeyZDGLVTACJZNVRK-IZLXSDGUSA-N
XLogP3.64
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.02
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

example 2 [WO2024084390]
CID 171524444
4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[(3R)-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]pyrrolidin-3-yl]amino]-3H-2,7-naphthyridin-1-one
CID 171524284
(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(3-fluoro-2-pyridinyl)-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one
CID 171524329
(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[1-(1-methyl-2-oxopiperidin-3-yl)azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one
CID 178295718
4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[1-[(3S)-2-oxopiperidin-3-yl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one
CID 178302657
(4R)-4-(3-chloro-2-fluorophenyl)-6-[[1-(5,5-difluoropiperidine-2-carbonyl)azetidin-3-yl]amino]-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one
CID 178307985
(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one
CID 178314579
(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[1-(4,4,4-trifluoro-2-hydroxybutanoyl)azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one
CID 178317174
5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-N-[[(2R)-1-(2-hydroxy-2-methylpropanoyl)azetidin-2-yl]methyl]-6-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 57542686
(4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one
CID 171524263
2-[3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-(4-fluoro-1-methylpyrazol-3-yl)-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidin-1-yl]acetamide
CID 171524269
(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-2-(3-fluoro-2-pyridinyl)-4-methyl-3H-2,7-naphthyridin-1-one
CID 171524314

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(2S)-2-cyclopropyl-2-hydroxypropanoyl]azetidin-3-yl]amino]-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one?
The IUPAC name of (4R)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(2S)-2-cyclopropyl-2-hydroxypropanoyl]azetidin-3-yl]amino]-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one (CID 171608584) is (4R)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(2S)-2-cyclopropyl-2-hydroxypropanoyl]azetidin-3-yl]amino]-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one.
What is the SMILES notation for (4R)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(2S)-2-cyclopropyl-2-hydroxypropanoyl]azetidin-3-yl]amino]-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one?
The canonical SMILES for (4R)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(2S)-2-cyclopropyl-2-hydroxypropanoyl]azetidin-3-yl]amino]-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one is Cn1cc(F)c(N2C[C@](C)(c3cccc(Cl)c3F)c3c(cnc(NC4CN(C(=O)[C@@](C)(O)C5CC5)C4)c3F)C2=O)n1.
What is the InChIKey of (4R)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(2S)-2-cyclopropyl-2-hydroxypropanoyl]azetidin-3-yl]amino]-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one?
The InChIKey is ZDGLVTACJZNVRK-IZLXSDGUSA-N. The full InChI is InChI=1S/C28H28ClF3N6O3/c1-27(17-5-4-6-18(29)21(17)31)13-38(24-19(30)12-36(3)35-24)25(39)16-9-33-23(22(32)20(16)27)34-15-10-37(11-15)26(40)28(2,41)14-7-8-14/h4-6,9,12,14-15,41H,7-8,10-11,13H2,1-3H3,(H,33,34)/t27-,28+/m1/s1.
What are the key properties of (4R)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(2S)-2-cyclopropyl-2-hydroxypropanoyl]azetidin-3-yl]amino]-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one?
(4R)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(2S)-2-cyclopropyl-2-hydroxypropanoyl]azetidin-3-yl]amino]-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one has a molecular weight of 589.02 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(2S)-2-cyclopropyl-2-hydroxypropanoyl]azetidin-3-yl]amino]-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one is sourced from PubChem (CID 171608584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).