6-chloro-4-[[4-fluoro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one

C25H28ClFN4O2 — CID 68688973

IUPAC6-chloro-4-[[4-fluoro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCc1cc2c(=O)[nH]cc(Cc3ccc(F)c(C(=O)N4CCC(N5CCCC5)CC4)c3)n2c1Cl
InChIInChI=1S/C25H28ClFN4O2/c1-16-12-22-24(32)28-15-19(31(22)23(16)26)13-17-4-5-21(27)20(14-17)25(33)30-10-6-18(7-11-30)29-8-2-3-9-29/h4-5,12,14-15,18H,2-3,6-11,13H2,1H3,(H,28,32)
InChIKeyMMSWGDFGORNGIZ-UHFFFAOYSA-N
MW470.98 g/mol
LogP4.02
Rot. Bonds4

About 6-chloro-4-[[4-fluoro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one

6-chloro-4-[[4-fluoro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 68688973) has the molecular formula C25H28ClFN4O2 and a molecular weight of 470.98 g/mol. Its IUPAC name is 6-chloro-4-[[4-fluoro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name6-chloro-4-[[4-fluoro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID68688973
Molecular FormulaC25H28ClFN4O2
Molecular Weight470.98 g/mol
Exact Mass470.19
IUPAC Name6-chloro-4-[[4-fluoro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCc1cc2c(=O)[nH]cc(Cc3ccc(F)c(C(=O)N4CCC(N5CCCC5)CC4)c3)n2c1Cl
InChIInChI=1S/C25H28ClFN4O2/c1-16-12-22-24(32)28-15-19(31(22)23(16)26)13-17-4-5-21(27)20(14-17)25(33)30-10-6-18(7-11-30)29-8-2-3-9-29/h4-5,12,14-15,18H,2-3,6-11,13H2,1H3,(H,28,32)
InChIKeyMMSWGDFGORNGIZ-UHFFFAOYSA-N
XLogP4.02
TPSA60.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[4-fluoro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 6-chloro-4-[[4-fluoro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 68688973) is 6-chloro-4-[[4-fluoro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 6-chloro-4-[[4-fluoro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 6-chloro-4-[[4-fluoro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one is Cc1cc2c(=O)[nH]cc(Cc3ccc(F)c(C(=O)N4CCC(N5CCCC5)CC4)c3)n2c1Cl.
What is the InChIKey of 6-chloro-4-[[4-fluoro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is MMSWGDFGORNGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O2/c1-16-12-22-24(32)28-15-19(31(22)23(16)26)13-17-4-5-21(27)20(14-17)25(33)30-10-6-18(7-11-30)29-8-2-3-9-29/h4-5,12,14-15,18H,2-3,6-11,13H2,1H3,(H,28,32).
What are the key properties of 6-chloro-4-[[4-fluoro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
6-chloro-4-[[4-fluoro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 470.98 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[4-fluoro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 68688973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).