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

C26H28ClFN4O4 — CID 153371843

IUPAC(3R)-7-[5-chloro-2-(oxolan-3-ylamino)-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(NC4CCOC4)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1CO
InChIInChI=1S/C26H28ClFN4O4/c1-35-15-21-12-31-10-18(22-8-25(29-9-23(22)27)30-20-4-5-36-14-20)7-24(31)26(34)32(21)11-17-6-19(28)3-2-16(17)13-33/h2-3,6-10,20-21,33H,4-5,11-15H2,1H3,(H,29,30)/t20?,21-/m1/s1
InChIKeyOAJFKSWENFVEPU-BPGUCPLFSA-N
MW514.99 g/mol
LogP3.71
Rot. Bonds8

About (3R)-7-[5-chloro-2-(oxolan-3-ylamino)-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-(oxolan-3-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 153371843) has the molecular formula C26H28ClFN4O4 and a molecular weight of 514.99 g/mol. Its IUPAC name is (3R)-7-[5-chloro-2-(oxolan-3-ylamino)-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-(oxolan-3-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
PubChem CID153371843
Molecular FormulaC26H28ClFN4O4
Molecular Weight514.99 g/mol
Exact Mass514.18
IUPAC Name(3R)-7-[5-chloro-2-(oxolan-3-ylamino)-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(NC4CCOC4)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1CO
InChIInChI=1S/C26H28ClFN4O4/c1-35-15-21-12-31-10-18(22-8-25(29-9-23(22)27)30-20-4-5-36-14-20)7-24(31)26(34)32(21)11-17-6-19(28)3-2-16(17)13-33/h2-3,6-10,20-21,33H,4-5,11-15H2,1H3,(H,29,30)/t20?,21-/m1/s1
InChIKeyOAJFKSWENFVEPU-BPGUCPLFSA-N
XLogP3.71
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.99
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-7-[5-chloro-2-(oxolan-3-ylamino)-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-(oxolan-3-ylamino)-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-(oxolan-3-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (CID 153371843) is (3R)-7-[5-chloro-2-(oxolan-3-ylamino)-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-(oxolan-3-ylamino)-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-(oxolan-3-ylamino)-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(NC4CCOC4)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1CO.
What is the InChIKey of (3R)-7-[5-chloro-2-(oxolan-3-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is OAJFKSWENFVEPU-BPGUCPLFSA-N. The full InChI is InChI=1S/C26H28ClFN4O4/c1-35-15-21-12-31-10-18(22-8-25(29-9-23(22)27)30-20-4-5-36-14-20)7-24(31)26(34)32(21)11-17-6-19(28)3-2-16(17)13-33/h2-3,6-10,20-21,33H,4-5,11-15H2,1H3,(H,29,30)/t20?,21-/m1/s1.
What are the key properties of (3R)-7-[5-chloro-2-(oxolan-3-ylamino)-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-(oxolan-3-ylamino)-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 514.99 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[5-chloro-2-(oxolan-3-ylamino)-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 153371843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).