5-[2,4-difluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-(1H-pyrazol-4-ylamino)pyrazin-2-one

C25H21F2N5O2S — CID 58266995

IUPAC5-[2,4-difluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-(1H-pyrazol-4-ylamino)pyrazin-2-one
SMILESCn1cc(-c2ccc(F)c(CC(=O)c3cc4c(s3)C3CCC4C3)c2F)nc(Nc2cn[nH]c2)c1=O
InChIInChI=1S/C25H21F2N5O2S/c1-32-11-19(31-24(25(32)34)30-14-9-28-29-10-14)15-4-5-18(26)17(22(15)27)7-20(33)21-8-16-12-2-3-13(6-12)23(16)35-21/h4-5,8-13H,2-3,6-7H2,1H3,(H,28,29)(H,30,31)
InChIKeyMDINXHWYYQTJGQ-UHFFFAOYSA-N
MW493.54 g/mol
LogP5.04
Rot. Bonds6

About 5-[2,4-difluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-(1H-pyrazol-4-ylamino)pyrazin-2-one

5-[2,4-difluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-(1H-pyrazol-4-ylamino)pyrazin-2-one (PubChem CID 58266995) has the molecular formula C25H21F2N5O2S and a molecular weight of 493.54 g/mol. Its IUPAC name is 5-[2,4-difluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-(1H-pyrazol-4-ylamino)pyrazin-2-one.

Molecular Properties

Compound Name5-[2,4-difluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-(1H-pyrazol-4-ylamino)pyrazin-2-one
PubChem CID58266995
Molecular FormulaC25H21F2N5O2S
Molecular Weight493.54 g/mol
Exact Mass493.14
IUPAC Name5-[2,4-difluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-(1H-pyrazol-4-ylamino)pyrazin-2-one
SMILESCn1cc(-c2ccc(F)c(CC(=O)c3cc4c(s3)C3CCC4C3)c2F)nc(Nc2cn[nH]c2)c1=O
InChIInChI=1S/C25H21F2N5O2S/c1-32-11-19(31-24(25(32)34)30-14-9-28-29-10-14)15-4-5-18(26)17(22(15)27)7-20(33)21-8-16-12-2-3-13(6-12)23(16)35-21/h4-5,8-13H,2-3,6-7H2,1H3,(H,28,29)(H,30,31)
InChIKeyMDINXHWYYQTJGQ-UHFFFAOYSA-N
XLogP5.04
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.54
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2,4-difluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-(1H-pyrazol-4-ylamino)pyrazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2,4-difluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-(1H-pyrazol-4-ylamino)pyrazin-2-one?
The IUPAC name of 5-[2,4-difluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-(1H-pyrazol-4-ylamino)pyrazin-2-one (CID 58266995) is 5-[2,4-difluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-(1H-pyrazol-4-ylamino)pyrazin-2-one.
What is the SMILES notation for 5-[2,4-difluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-(1H-pyrazol-4-ylamino)pyrazin-2-one?
The canonical SMILES for 5-[2,4-difluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-(1H-pyrazol-4-ylamino)pyrazin-2-one is Cn1cc(-c2ccc(F)c(CC(=O)c3cc4c(s3)C3CCC4C3)c2F)nc(Nc2cn[nH]c2)c1=O.
What is the InChIKey of 5-[2,4-difluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-(1H-pyrazol-4-ylamino)pyrazin-2-one?
The InChIKey is MDINXHWYYQTJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O2S/c1-32-11-19(31-24(25(32)34)30-14-9-28-29-10-14)15-4-5-18(26)17(22(15)27)7-20(33)21-8-16-12-2-3-13(6-12)23(16)35-21/h4-5,8-13H,2-3,6-7H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 5-[2,4-difluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-(1H-pyrazol-4-ylamino)pyrazin-2-one?
5-[2,4-difluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-(1H-pyrazol-4-ylamino)pyrazin-2-one has a molecular weight of 493.54 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-difluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-(1H-pyrazol-4-ylamino)pyrazin-2-one is sourced from PubChem (CID 58266995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).