6,7-dichloro-4-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one

C24H26Cl2FN5O3 — CID 46216788

IUPAC6,7-dichloro-4-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCNC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIInChI=1S/C24H26Cl2FN5O3/c1-24(2,28-3)23(35)31-8-6-30(7-9-31)22(34)16-11-14(4-5-18(16)27)10-15-13-29-21(33)19-12-17(25)20(26)32(15)19/h4-5,11-13,28H,6-10H2,1-3H3,(H,29,33)
InChIKeyLVAOEBJMYZUGDP-UHFFFAOYSA-N
MW522.41 g/mol
LogP2.95
Rot. Bonds5

About 6,7-dichloro-4-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one

6,7-dichloro-4-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 46216788) has the molecular formula C24H26Cl2FN5O3 and a molecular weight of 522.41 g/mol. Its IUPAC name is 6,7-dichloro-4-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name6,7-dichloro-4-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID46216788
Molecular FormulaC24H26Cl2FN5O3
Molecular Weight522.41 g/mol
Exact Mass521.14
IUPAC Name6,7-dichloro-4-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCNC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIInChI=1S/C24H26Cl2FN5O3/c1-24(2,28-3)23(35)31-8-6-30(7-9-31)22(34)16-11-14(4-5-18(16)27)10-15-13-29-21(33)19-12-17(25)20(26)32(15)19/h4-5,11-13,28H,6-10H2,1-3H3,(H,29,33)
InChIKeyLVAOEBJMYZUGDP-UHFFFAOYSA-N
XLogP2.95
TPSA89.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6,7-dichloro-4-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 46216788) is 6,7-dichloro-4-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 6,7-dichloro-4-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 6,7-dichloro-4-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is CNC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1.
What is the InChIKey of 6,7-dichloro-4-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is LVAOEBJMYZUGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2FN5O3/c1-24(2,28-3)23(35)31-8-6-30(7-9-31)22(34)16-11-14(4-5-18(16)27)10-15-13-29-21(33)19-12-17(25)20(26)32(15)19/h4-5,11-13,28H,6-10H2,1-3H3,(H,29,33).
What are the key properties of 6,7-dichloro-4-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
6,7-dichloro-4-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 522.41 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-4-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 46216788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).