(3R)-7-[5-chloro-3-fluoro-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

C26H25ClF2N6O3 — CID 146270164

IUPAC(3R)-7-[5-chloro-3-fluoro-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)c3F)cc2C(=O)N1Cc1cc(F)ccc1CO
InChIInChI=1S/C26H25ClF2N6O3/c1-33-22(5-6-31-33)32-25-24(29)23(20(27)9-30-25)17-8-21-26(37)35(19(14-38-2)12-34(21)10-17)11-16-7-18(28)4-3-15(16)13-36/h3-10,19,36H,11-14H2,1-2H3,(H,30,32)/t19-/m1/s1
InChIKeyMWYWGLADBNHHNH-LJQANCHMSA-N
MW542.97 g/mol
LogP4.12
Rot. Bonds8

About (3R)-7-[5-chloro-3-fluoro-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-fluoro-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 146270164) has the molecular formula C26H25ClF2N6O3 and a molecular weight of 542.97 g/mol. Its IUPAC name is (3R)-7-[5-chloro-3-fluoro-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-fluoro-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 CID146270164
Molecular FormulaC26H25ClF2N6O3
Molecular Weight542.97 g/mol
Exact Mass542.16
IUPAC Name(3R)-7-[5-chloro-3-fluoro-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)c3F)cc2C(=O)N1Cc1cc(F)ccc1CO
InChIInChI=1S/C26H25ClF2N6O3/c1-33-22(5-6-31-33)32-25-24(29)23(20(27)9-30-25)17-8-21-26(37)35(19(14-38-2)12-34(21)10-17)11-16-7-18(28)4-3-15(16)13-36/h3-10,19,36H,11-14H2,1-2H3,(H,30,32)/t19-/m1/s1
InChIKeyMWYWGLADBNHHNH-LJQANCHMSA-N
XLogP4.12
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.97
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-7-[5-chloro-3-fluoro-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-fluoro-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-fluoro-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 146270164) is (3R)-7-[5-chloro-3-fluoro-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-fluoro-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-fluoro-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)c3F)cc2C(=O)N1Cc1cc(F)ccc1CO.
What is the InChIKey of (3R)-7-[5-chloro-3-fluoro-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 MWYWGLADBNHHNH-LJQANCHMSA-N. The full InChI is InChI=1S/C26H25ClF2N6O3/c1-33-22(5-6-31-33)32-25-24(29)23(20(27)9-30-25)17-8-21-26(37)35(19(14-38-2)12-34(21)10-17)11-16-7-18(28)4-3-15(16)13-36/h3-10,19,36H,11-14H2,1-2H3,(H,30,32)/t19-/m1/s1.
What are the key properties of (3R)-7-[5-chloro-3-fluoro-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-fluoro-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 542.97 g/mol, XLogP of 4.12, 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-fluoro-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 146270164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).