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

C29H34ClFN4O4 — CID 146270280

IUPAC(3R)-7-[5-chloro-2-[(2,2-dimethyloxan-4-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(-c3cc(NC4CCOC(C)(C)C4)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1CO
InChIInChI=1S/C29H34ClFN4O4/c1-29(2)11-22(6-7-39-29)33-27-10-24(25(30)12-32-27)20-9-26-28(37)35(23(17-38-3)15-34(26)13-20)14-19-8-21(31)5-4-18(19)16-36/h4-5,8-10,12-13,22-23,36H,6-7,11,14-17H2,1-3H3,(H,32,33)/t22?,23-/m1/s1
InChIKeyUYBPVAABZNWRLU-OZAIVSQSSA-N
MW557.07 g/mol
LogP4.88
Rot. Bonds8

About (3R)-7-[5-chloro-2-[(2,2-dimethyloxan-4-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-[(2,2-dimethyloxan-4-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 146270280) has the molecular formula C29H34ClFN4O4 and a molecular weight of 557.07 g/mol. Its IUPAC name is (3R)-7-[5-chloro-2-[(2,2-dimethyloxan-4-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-[(2,2-dimethyloxan-4-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
PubChem CID146270280
Molecular FormulaC29H34ClFN4O4
Molecular Weight557.07 g/mol
Exact Mass556.23
IUPAC Name(3R)-7-[5-chloro-2-[(2,2-dimethyloxan-4-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(-c3cc(NC4CCOC(C)(C)C4)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1CO
InChIInChI=1S/C29H34ClFN4O4/c1-29(2)11-22(6-7-39-29)33-27-10-24(25(30)12-32-27)20-9-26-28(37)35(23(17-38-3)15-34(26)13-20)14-19-8-21(31)5-4-18(19)16-36/h4-5,8-10,12-13,22-23,36H,6-7,11,14-17H2,1-3H3,(H,32,33)/t22?,23-/m1/s1
InChIKeyUYBPVAABZNWRLU-OZAIVSQSSA-N
XLogP4.88
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.07
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-7-[5-chloro-2-[(2,2-dimethyloxan-4-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-[(2,2-dimethyloxan-4-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (CID 146270280) is (3R)-7-[5-chloro-2-[(2,2-dimethyloxan-4-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-[(2,2-dimethyloxan-4-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-[(2,2-dimethyloxan-4-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(-c3cc(NC4CCOC(C)(C)C4)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1CO.
What is the InChIKey of (3R)-7-[5-chloro-2-[(2,2-dimethyloxan-4-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 UYBPVAABZNWRLU-OZAIVSQSSA-N. The full InChI is InChI=1S/C29H34ClFN4O4/c1-29(2)11-22(6-7-39-29)33-27-10-24(25(30)12-32-27)20-9-26-28(37)35(23(17-38-3)15-34(26)13-20)14-19-8-21(31)5-4-18(19)16-36/h4-5,8-10,12-13,22-23,36H,6-7,11,14-17H2,1-3H3,(H,32,33)/t22?,23-/m1/s1.
What are the key properties of (3R)-7-[5-chloro-2-[(2,2-dimethyloxan-4-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-[(2,2-dimethyloxan-4-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 557.07 g/mol, XLogP of 4.88, 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-[(2,2-dimethyloxan-4-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 146270280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).