(3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

C27H28ClFN6O3 — CID 146270283

IUPAC(3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
SMILESCOC[C@H]1Cn2cc(-c3c(Cl)cnc(Nc4ccnn4C)c3C)cc2C(=O)N1Cc1cc(F)ccc1CO
InChIInChI=1S/C27H28ClFN6O3/c1-16-25(22(28)10-30-26(16)32-24-6-7-31-33(24)2)19-9-23-27(37)35(21(15-38-3)13-34(23)11-19)12-18-8-20(29)5-4-17(18)14-36/h4-11,21,36H,12-15H2,1-3H3,(H,30,32)/t21-/m1/s1
InChIKeyLJFKYFRSTRCATF-OAQYLSRUSA-N
MW539.01 g/mol
LogP4.29
Rot. Bonds8

About (3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

(3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 146270283) has the molecular formula C27H28ClFN6O3 and a molecular weight of 539.01 g/mol. Its IUPAC name is (3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name(3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
PubChem CID146270283
Molecular FormulaC27H28ClFN6O3
Molecular Weight539.01 g/mol
Exact Mass538.19
IUPAC Name(3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
SMILESCOC[C@H]1Cn2cc(-c3c(Cl)cnc(Nc4ccnn4C)c3C)cc2C(=O)N1Cc1cc(F)ccc1CO
InChIInChI=1S/C27H28ClFN6O3/c1-16-25(22(28)10-30-26(16)32-24-6-7-31-33(24)2)19-9-23-27(37)35(21(15-38-3)13-34(23)11-19)12-18-8-20(29)5-4-17(18)14-36/h4-11,21,36H,12-15H2,1-3H3,(H,30,32)/t21-/m1/s1
InChIKeyLJFKYFRSTRCATF-OAQYLSRUSA-N
XLogP4.29
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.01
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of (3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (CID 146270283) is (3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for (3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for (3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is COC[C@H]1Cn2cc(-c3c(Cl)cnc(Nc4ccnn4C)c3C)cc2C(=O)N1Cc1cc(F)ccc1CO.
What is the InChIKey of (3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is LJFKYFRSTRCATF-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H28ClFN6O3/c1-16-25(22(28)10-30-26(16)32-24-6-7-31-33(24)2)19-9-23-27(37)35(21(15-38-3)13-34(23)11-19)12-18-8-20(29)5-4-17(18)14-36/h4-11,21,36H,12-15H2,1-3H3,(H,30,32)/t21-/m1/s1.
What are the key properties of (3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
(3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 539.01 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 146270283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).