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

C28H32ClFN4O3 — CID 153371878

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3R)-7-[5-chloro-2-(cyclohexylamino)-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(NC4CCCCC4)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1CO
InChIInChI=1S/C28H32ClFN4O3/c1-37-17-23-15-33-13-20(24-11-27(31-12-25(24)29)32-22-5-3-2-4-6-22)10-26(33)28(36)34(23)14-19-9-21(30)8-7-18(19)16-35/h7-13,22-23,35H,2-6,14-17H2,1H3,(H,31,32)/t23-/m1/s1
InChIKeyRGFOOWPEWNYPBZ-HSZRJFAPSA-N
MW527.04 g/mol
LogP5.25
Rot. Bonds8

About (3R)-7-[5-chloro-2-(cyclohexylamino)-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-(cyclohexylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 153371878) has the molecular formula C28H32ClFN4O3 and a molecular weight of 527.04 g/mol. Its IUPAC name is (3R)-7-[5-chloro-2-(cyclohexylamino)-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-(cyclohexylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
PubChem CID153371878
Molecular FormulaC28H32ClFN4O3
Molecular Weight527.04 g/mol
Exact Mass526.21
IUPAC Name(3R)-7-[5-chloro-2-(cyclohexylamino)-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(NC4CCCCC4)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1CO
InChIInChI=1S/C28H32ClFN4O3/c1-37-17-23-15-33-13-20(24-11-27(31-12-25(24)29)32-22-5-3-2-4-6-22)10-26(33)28(36)34(23)14-19-9-21(30)8-7-18(19)16-35/h7-13,22-23,35H,2-6,14-17H2,1H3,(H,31,32)/t23-/m1/s1
InChIKeyRGFOOWPEWNYPBZ-HSZRJFAPSA-N
XLogP5.25
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.04
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-7-[5-chloro-2-(cyclohexylamino)-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-(cyclohexylamino)-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-(cyclohexylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (CID 153371878) is (3R)-7-[5-chloro-2-(cyclohexylamino)-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-(cyclohexylamino)-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-(cyclohexylamino)-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(NC4CCCCC4)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1CO.
What is the InChIKey of (3R)-7-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is RGFOOWPEWNYPBZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H32ClFN4O3/c1-37-17-23-15-33-13-20(24-11-27(31-12-25(24)29)32-22-5-3-2-4-6-22)10-26(33)28(36)34(23)14-19-9-21(30)8-7-18(19)16-35/h7-13,22-23,35H,2-6,14-17H2,1H3,(H,31,32)/t23-/m1/s1.
What are the key properties of (3R)-7-[5-chloro-2-(cyclohexylamino)-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-(cyclohexylamino)-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 527.04 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[5-chloro-2-(cyclohexylamino)-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 153371878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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