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

C29H33ClFN5O4 — CID 146270388

IUPAC7-[2-[(1-acetylpiperidin-4-yl)amino]-5-chloro-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
SMILESCOCC1Cn2cc(-c3cc(NC4CCN(C(C)=O)CC4)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1CO
InChIInChI=1S/C29H33ClFN5O4/c1-18(38)34-7-5-23(6-8-34)33-28-11-25(26(30)12-32-28)21-10-27-29(39)36(24(17-40-2)15-35(27)13-21)14-20-9-22(31)4-3-19(20)16-37/h3-4,9-13,23-24,37H,5-8,14-17H2,1-2H3,(H,32,33)
InChIKeyGLPMWMRVRLUUNW-UHFFFAOYSA-N
MW570.07 g/mol
LogP3.93
Rot. Bonds8

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

7-[2-[(1-acetylpiperidin-4-yl)amino]-5-chloro-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 146270388) has the molecular formula C29H33ClFN5O4 and a molecular weight of 570.07 g/mol. Its IUPAC name is 7-[2-[(1-acetylpiperidin-4-yl)amino]-5-chloro-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name7-[2-[(1-acetylpiperidin-4-yl)amino]-5-chloro-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
PubChem CID146270388
Molecular FormulaC29H33ClFN5O4
Molecular Weight570.07 g/mol
Exact Mass569.22
IUPAC Name7-[2-[(1-acetylpiperidin-4-yl)amino]-5-chloro-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
SMILESCOCC1Cn2cc(-c3cc(NC4CCN(C(C)=O)CC4)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1CO
InChIInChI=1S/C29H33ClFN5O4/c1-18(38)34-7-5-23(6-8-34)33-28-11-25(26(30)12-32-28)21-10-27-29(39)36(24(17-40-2)15-35(27)13-21)14-20-9-22(31)4-3-19(20)16-37/h3-4,9-13,23-24,37H,5-8,14-17H2,1-2H3,(H,32,33)
InChIKeyGLPMWMRVRLUUNW-UHFFFAOYSA-N
XLogP3.93
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.07
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[2-[(1-acetylpiperidin-4-yl)amino]-5-chloro-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 7-[2-[(1-acetylpiperidin-4-yl)amino]-5-chloro-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 7-[2-[(1-acetylpiperidin-4-yl)amino]-5-chloro-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (CID 146270388) is 7-[2-[(1-acetylpiperidin-4-yl)amino]-5-chloro-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 7-[2-[(1-acetylpiperidin-4-yl)amino]-5-chloro-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 7-[2-[(1-acetylpiperidin-4-yl)amino]-5-chloro-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is COCC1Cn2cc(-c3cc(NC4CCN(C(C)=O)CC4)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1CO.
What is the InChIKey of 7-[2-[(1-acetylpiperidin-4-yl)amino]-5-chloro-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is GLPMWMRVRLUUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN5O4/c1-18(38)34-7-5-23(6-8-34)33-28-11-25(26(30)12-32-28)21-10-27-29(39)36(24(17-40-2)15-35(27)13-21)14-20-9-22(31)4-3-19(20)16-37/h3-4,9-13,23-24,37H,5-8,14-17H2,1-2H3,(H,32,33).
What are the key properties of 7-[2-[(1-acetylpiperidin-4-yl)amino]-5-chloro-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
7-[2-[(1-acetylpiperidin-4-yl)amino]-5-chloro-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 570.07 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(1-acetylpiperidin-4-yl)amino]-5-chloro-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 146270388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).