(2S)-7-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane

C21H26FN7O — CID 167632276

IUPAC(2S)-7-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane
SMILESC.Cc1nc(NCc2cnn(Cc3ccc(F)nc3)c2)cc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C20H22FN7O.CH4/c1-12-19-16(27(3)13(2)20(29)26-19)6-18(25-12)23-8-15-9-24-28(11-15)10-14-4-5-17(21)22-7-14;/h4-7,9,11,13H,8,10H2,1-3H3,(H,23,25)(H,26,29);1H4/t13-;/m0./s1
InChIKeyNZAVKAUOOCKFBD-ZOWNYOTGSA-N
MW411.49 g/mol
LogP3.19
Rot. Bonds5

About (2S)-7-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane

(2S)-7-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane (PubChem CID 167632276) has the molecular formula C21H26FN7O and a molecular weight of 411.49 g/mol. Its IUPAC name is (2S)-7-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane.

Molecular Properties

Compound Name(2S)-7-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane
PubChem CID167632276
Molecular FormulaC21H26FN7O
Molecular Weight411.49 g/mol
Exact Mass411.22
IUPAC Name(2S)-7-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane
SMILESC.Cc1nc(NCc2cnn(Cc3ccc(F)nc3)c2)cc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C20H22FN7O.CH4/c1-12-19-16(27(3)13(2)20(29)26-19)6-18(25-12)23-8-15-9-24-28(11-15)10-14-4-5-17(21)22-7-14;/h4-7,9,11,13H,8,10H2,1-3H3,(H,23,25)(H,26,29);1H4/t13-;/m0./s1
InChIKeyNZAVKAUOOCKFBD-ZOWNYOTGSA-N
XLogP3.19
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S)-7-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane?
The IUPAC name of (2S)-7-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane (CID 167632276) is (2S)-7-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane.
What is the SMILES notation for (2S)-7-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane?
The canonical SMILES for (2S)-7-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane is C.Cc1nc(NCc2cnn(Cc3ccc(F)nc3)c2)cc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (2S)-7-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane?
The InChIKey is NZAVKAUOOCKFBD-ZOWNYOTGSA-N. The full InChI is InChI=1S/C20H22FN7O.CH4/c1-12-19-16(27(3)13(2)20(29)26-19)6-18(25-12)23-8-15-9-24-28(11-15)10-14-4-5-17(21)22-7-14;/h4-7,9,11,13H,8,10H2,1-3H3,(H,23,25)(H,26,29);1H4/t13-;/m0./s1.
What are the key properties of (2S)-7-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane?
(2S)-7-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane has a molecular weight of 411.49 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane is sourced from PubChem (CID 167632276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).