(3R)-7-[5-chloro-2-[(2-ethylpyrazol-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 146270219

IUPAC(3R)-7-[5-chloro-2-[(2-ethylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
SMILESCCn1nccc1Nc1cc(-c2cc3n(c2)C[C@H](COC)N(Cc2cc(F)ccc2CO)C3=O)c(Cl)cn1
InChIInChI=1S/C27H28ClFN6O3/c1-3-35-26(6-7-31-35)32-25-10-22(23(28)11-30-25)19-9-24-27(37)34(21(16-38-2)14-33(24)12-19)13-18-8-20(29)5-4-17(18)15-36/h4-12,21,36H,3,13-16H2,1-2H3,(H,30,32)/t21-/m1/s1
InChIKeySMRYIVDMPNLCRQ-OAQYLSRUSA-N
MW539.01 g/mol
LogP4.47
Rot. Bonds9

About (3R)-7-[5-chloro-2-[(2-ethylpyrazol-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-2-[(2-ethylpyrazol-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 146270219) has the molecular formula C27H28ClFN6O3 and a molecular weight of 539.01 g/mol. Its IUPAC name is (3R)-7-[5-chloro-2-[(2-ethylpyrazol-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-2-[(2-ethylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
PubChem CID146270219
Molecular FormulaC27H28ClFN6O3
Molecular Weight539.01 g/mol
Exact Mass538.19
IUPAC Name(3R)-7-[5-chloro-2-[(2-ethylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
SMILESCCn1nccc1Nc1cc(-c2cc3n(c2)C[C@H](COC)N(Cc2cc(F)ccc2CO)C3=O)c(Cl)cn1
InChIInChI=1S/C27H28ClFN6O3/c1-3-35-26(6-7-31-35)32-25-10-22(23(28)11-30-25)19-9-24-27(37)34(21(16-38-2)14-33(24)12-19)13-18-8-20(29)5-4-17(18)15-36/h4-12,21,36H,3,13-16H2,1-2H3,(H,30,32)/t21-/m1/s1
InChIKeySMRYIVDMPNLCRQ-OAQYLSRUSA-N
XLogP4.47
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.01
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-7-[5-chloro-2-[(2-ethylpyrazol-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-2-[(2-ethylpyrazol-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-2-[(2-ethylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (CID 146270219) is (3R)-7-[5-chloro-2-[(2-ethylpyrazol-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-2-[(2-ethylpyrazol-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-2-[(2-ethylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is CCn1nccc1Nc1cc(-c2cc3n(c2)C[C@H](COC)N(Cc2cc(F)ccc2CO)C3=O)c(Cl)cn1.
What is the InChIKey of (3R)-7-[5-chloro-2-[(2-ethylpyrazol-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 SMRYIVDMPNLCRQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H28ClFN6O3/c1-3-35-26(6-7-31-35)32-25-10-22(23(28)11-30-25)19-9-24-27(37)34(21(16-38-2)14-33(24)12-19)13-18-8-20(29)5-4-17(18)15-36/h4-12,21,36H,3,13-16H2,1-2H3,(H,30,32)/t21-/m1/s1.
What are the key properties of (3R)-7-[5-chloro-2-[(2-ethylpyrazol-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-2-[(2-ethylpyrazol-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 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[5-chloro-2-[(2-ethylpyrazol-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 146270219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).