2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

C24H21F4N7O2 — CID 146270367

IUPAC2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
SMILESCn1nccc1Nc1ncc(C(F)(F)F)c(-c2cc3n(c2)CCN(Cc2cc(F)ccc2CO)C3=O)n1
InChIInChI=1S/C24H21F4N7O2/c1-33-20(4-5-30-33)31-23-29-10-18(24(26,27)28)21(32-23)16-9-19-22(37)35(7-6-34(19)12-16)11-15-8-17(25)3-2-14(15)13-36/h2-5,8-10,12,36H,6-7,11,13H2,1H3,(H,29,31,32)
InChIKeyOZMBABJRKFFNKQ-UHFFFAOYSA-N
MW515.47 g/mol
LogP3.73
Rot. Bonds6

About 2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 146270367) has the molecular formula C24H21F4N7O2 and a molecular weight of 515.47 g/mol. Its IUPAC name is 2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
PubChem CID146270367
Molecular FormulaC24H21F4N7O2
Molecular Weight515.47 g/mol
Exact Mass515.17
IUPAC Name2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
SMILESCn1nccc1Nc1ncc(C(F)(F)F)c(-c2cc3n(c2)CCN(Cc2cc(F)ccc2CO)C3=O)n1
InChIInChI=1S/C24H21F4N7O2/c1-33-20(4-5-30-33)31-23-29-10-18(24(26,27)28)21(32-23)16-9-19-22(37)35(7-6-34(19)12-16)11-15-8-17(25)3-2-14(15)13-36/h2-5,8-10,12,36H,6-7,11,13H2,1H3,(H,29,31,32)
InChIKeyOZMBABJRKFFNKQ-UHFFFAOYSA-N
XLogP3.73
TPSA101.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (CID 146270367) is 2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is Cn1nccc1Nc1ncc(C(F)(F)F)c(-c2cc3n(c2)CCN(Cc2cc(F)ccc2CO)C3=O)n1.
What is the InChIKey of 2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is OZMBABJRKFFNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N7O2/c1-33-20(4-5-30-33)31-23-29-10-18(24(26,27)28)21(32-23)16-9-19-22(37)35(7-6-34(19)12-16)11-15-8-17(25)3-2-14(15)13-36/h2-5,8-10,12,36H,6-7,11,13H2,1H3,(H,29,31,32).
What are the key properties of 2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 515.47 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 146270367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).