4-cyclopropyl-1-(fluoromethyl)-3-methyl-6-(3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-3H-pyrido[2,3-b]pyrazin-2-one

C25H22FN5O2 — CID 139404681

IUPAC4-cyclopropyl-1-(fluoromethyl)-3-methyl-6-(3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-3H-pyrido[2,3-b]pyrazin-2-one
SMILESCC1C(=O)N(CF)c2ccc(N3C(=O)c4ccccc4C3c3cccnc3)nc2N1C1CC1
InChIInChI=1S/C25H22FN5O2/c1-15-24(32)29(14-26)20-10-11-21(28-23(20)30(15)17-8-9-17)31-22(16-5-4-12-27-13-16)18-6-2-3-7-19(18)25(31)33/h2-7,10-13,15,17,22H,8-9,14H2,1H3
InChIKeyQJNDLHUWDQVVAY-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.86
Rot. Bonds4

About 4-cyclopropyl-1-(fluoromethyl)-3-methyl-6-(3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-3H-pyrido[2,3-b]pyrazin-2-one

4-cyclopropyl-1-(fluoromethyl)-3-methyl-6-(3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-3H-pyrido[2,3-b]pyrazin-2-one (PubChem CID 139404681) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is 4-cyclopropyl-1-(fluoromethyl)-3-methyl-6-(3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-3H-pyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name4-cyclopropyl-1-(fluoromethyl)-3-methyl-6-(3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-3H-pyrido[2,3-b]pyrazin-2-one
PubChem CID139404681
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name4-cyclopropyl-1-(fluoromethyl)-3-methyl-6-(3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-3H-pyrido[2,3-b]pyrazin-2-one
SMILESCC1C(=O)N(CF)c2ccc(N3C(=O)c4ccccc4C3c3cccnc3)nc2N1C1CC1
InChIInChI=1S/C25H22FN5O2/c1-15-24(32)29(14-26)20-10-11-21(28-23(20)30(15)17-8-9-17)31-22(16-5-4-12-27-13-16)18-6-2-3-7-19(18)25(31)33/h2-7,10-13,15,17,22H,8-9,14H2,1H3
InChIKeyQJNDLHUWDQVVAY-UHFFFAOYSA-N
XLogP3.86
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-cyclopropyl-1-(2,2-difluoroethyl)-3-methyl-6-(3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-3H-pyrido[2,3-b]pyrazin-2-one
CID 155657861
4-cyclopropyl-1,3-dimethyl-6-(4-methylsulfonyl-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-3H-pyrido[2,3-b]pyrazin-2-one
CID 155657858
1,3-dimethyl-6-(3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)pyrido[2,3-b][1,4]oxazin-2-one
CID 155385073
(7R)-8-cyclopropyl-2-(5-fluoro-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-5,7-dimethyl-7H-pteridin-6-one
CID 155385071
8-cyclopropyl-5,7-dimethyl-2-(3-oxo-1-phenyl-1H-isoindol-2-yl)-7H-pteridin-6-one;methane
CID 158797544
8-cyclopropyl-5,7-dimethyl-2-[3-oxo-1-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-7H-pteridin-6-one;methane
CID 159374229
(3R)-1,3,4-trimethyl-6-(4-methylsulfanyl-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-3H-pyrido[2,3-b]pyrazin-2-one
CID 139404589
4-cyclopropyl-6-[1-(4-fluorophenyl)-3-oxo-6,7-dihydro-1H-isoindol-2-yl]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one
CID 155394842
(3R)-1,3-dimethyl-6-(4-methylsulfanyl-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)pyrido[2,3-b][1,4]oxazin-2-one
CID 155394911
(3R)-1,3-dimethyl-6-(4-methylsulfinyl-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)pyrido[2,3-b][1,4]oxazin-2-one
CID 139404648
2-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]isoindole-1,3-dione
CID 51644910
(2R)-3-(4-ethoxyphenyl)-2-pyridin-3-yl-1,2-dihydroquinazolin-4-one
CID 9006701

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-1-(fluoromethyl)-3-methyl-6-(3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The IUPAC name of 4-cyclopropyl-1-(fluoromethyl)-3-methyl-6-(3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-3H-pyrido[2,3-b]pyrazin-2-one (CID 139404681) is 4-cyclopropyl-1-(fluoromethyl)-3-methyl-6-(3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-3H-pyrido[2,3-b]pyrazin-2-one.
What is the SMILES notation for 4-cyclopropyl-1-(fluoromethyl)-3-methyl-6-(3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for 4-cyclopropyl-1-(fluoromethyl)-3-methyl-6-(3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-3H-pyrido[2,3-b]pyrazin-2-one is CC1C(=O)N(CF)c2ccc(N3C(=O)c4ccccc4C3c3cccnc3)nc2N1C1CC1.
What is the InChIKey of 4-cyclopropyl-1-(fluoromethyl)-3-methyl-6-(3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The InChIKey is QJNDLHUWDQVVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-15-24(32)29(14-26)20-10-11-21(28-23(20)30(15)17-8-9-17)31-22(16-5-4-12-27-13-16)18-6-2-3-7-19(18)25(31)33/h2-7,10-13,15,17,22H,8-9,14H2,1H3.
What are the key properties of 4-cyclopropyl-1-(fluoromethyl)-3-methyl-6-(3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
4-cyclopropyl-1-(fluoromethyl)-3-methyl-6-(3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-3H-pyrido[2,3-b]pyrazin-2-one has a molecular weight of 443.48 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-1-(fluoromethyl)-3-methyl-6-(3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-3H-pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 139404681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).