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

C26H30ClFN4O4 — CID 153371826

IUPAC(3R)-7-[5-chloro-2-[(2-hydroxy-2-methylpropyl)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(-c3cc(NCC(C)(C)O)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1CO
InChIInChI=1S/C26H30ClFN4O4/c1-26(2,35)15-30-24-8-21(22(27)9-29-24)18-7-23-25(34)32(20(14-36-3)12-31(23)10-18)11-17-6-19(28)5-4-16(17)13-33/h4-10,20,33,35H,11-15H2,1-3H3,(H,29,30)/t20-/m1/s1
InChIKeyFORVWEKAPJTVOU-HXUWFJFHSA-N
MW517.00 g/mol
LogP3.69
Rot. Bonds9

About (3R)-7-[5-chloro-2-[(2-hydroxy-2-methylpropyl)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-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 153371826) has the molecular formula C26H30ClFN4O4 and a molecular weight of 517.00 g/mol. Its IUPAC name is (3R)-7-[5-chloro-2-[(2-hydroxy-2-methylpropyl)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-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
PubChem CID153371826
Molecular FormulaC26H30ClFN4O4
Molecular Weight517.00 g/mol
Exact Mass516.19
IUPAC Name(3R)-7-[5-chloro-2-[(2-hydroxy-2-methylpropyl)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(-c3cc(NCC(C)(C)O)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1CO
InChIInChI=1S/C26H30ClFN4O4/c1-26(2,35)15-30-24-8-21(22(27)9-29-24)18-7-23-25(34)32(20(14-36-3)12-31(23)10-18)11-17-6-19(28)5-4-16(17)13-33/h4-10,20,33,35H,11-15H2,1-3H3,(H,29,30)/t20-/m1/s1
InChIKeyFORVWEKAPJTVOU-HXUWFJFHSA-N
XLogP3.69
TPSA99.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.00
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R)-7-[5-chloro-2-[(2-hydroxy-2-methylpropyl)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-hydroxy-2-methylpropyl)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-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (CID 153371826) is (3R)-7-[5-chloro-2-[(2-hydroxy-2-methylpropyl)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-hydroxy-2-methylpropyl)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-hydroxy-2-methylpropyl)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(-c3cc(NCC(C)(C)O)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1CO.
What is the InChIKey of (3R)-7-[5-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is FORVWEKAPJTVOU-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H30ClFN4O4/c1-26(2,35)15-30-24-8-21(22(27)9-29-24)18-7-23-25(34)32(20(14-36-3)12-31(23)10-18)11-17-6-19(28)5-4-16(17)13-33/h4-10,20,33,35H,11-15H2,1-3H3,(H,29,30)/t20-/m1/s1.
What are the key properties of (3R)-7-[5-chloro-2-[(2-hydroxy-2-methylpropyl)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-hydroxy-2-methylpropyl)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 517.00 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[5-chloro-2-[(2-hydroxy-2-methylpropyl)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 153371826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).