(2S)-7-[[1-[(3,5-difluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-[(1R)-1-methoxyethyl]-5-methyl-2,4-dihydro-1H-pyrido[3,4-b]pyrazin-3-one

C23H26F2N6O3 — CID 176855003

About (2S)-7-[[1-[(3,5-difluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-[(1R)-1-methoxyethyl]-5-methyl-2,4-dihydro-1H-pyrido[3,4-b]pyrazin-3-one

(2S)-7-[[1-[(3,5-difluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-[(1R)-1-methoxyethyl]-5-methyl-2,4-dihydro-1H-pyrido[3,4-b]pyrazin-3-one (PubChem CID 176855003) has the molecular formula C23H26F2N6O3 and a molecular weight of 472.50 g/mol. Its IUPAC name is (2S)-7-[[1-[(3,5-difluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-[(1R)-1-methoxyethyl]-5-methyl-2,4-dihydro-1H-pyrido[3,4-b]pyrazin-3-one.

Molecular Properties

• Compound Name: (2S)-7-[[1-[(3,5-difluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-[(1R)-1-methoxyethyl]-5-methyl-2,4-dihydro-1H-pyrido[3,4-b]pyrazin-3-one
• PubChem CID: 176855003
• Molecular Formula: C23H26F2N6O3
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.20
• IUPAC Name: (2S)-7-[[1-[(3,5-difluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-[(1R)-1-methoxyethyl]-5-methyl-2,4-dihydro-1H-pyrido[3,4-b]pyrazin-3-one
• SMILES: COc1c(F)cc(F)cc1Cn1cc(CNc2cc3c(c(C)n2)NC(=O)[C@H]([C@@H](C)OC)N3)cn1
• InChI: InChI=1S/C23H26F2N6O3/c1-12-20-18(29-21(13(2)33-3)23(32)30-20)7-19(28-12)26-8-14-9-27-31(10-14)11-15-5-16(24)6-17(25)22(15)34-4/h5-7,9-10,13,21,29H,8,11H2,1-4H3,(H,26,28)(H,30,32)/t13-,21+/m1/s1
• InChIKey: LPQOTFQJDMAORJ-ASSNKEHSSA-N
• XLogP: 3.30
• TPSA: 102.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[[1-[(3,5-difluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-[(1R)-1-methoxyethyl]-5-methyl-2,4-dihydro-1H-pyrido[3,4-b]pyrazin-3-one?

The IUPAC name of (2S)-7-[[1-[(3,5-difluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-[(1R)-1-methoxyethyl]-5-methyl-2,4-dihydro-1H-pyrido[3,4-b]pyrazin-3-one (CID 176855003) is (2S)-7-[[1-[(3,5-difluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-[(1R)-1-methoxyethyl]-5-methyl-2,4-dihydro-1H-pyrido[3,4-b]pyrazin-3-one.

What is the SMILES notation for (2S)-7-[[1-[(3,5-difluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-[(1R)-1-methoxyethyl]-5-methyl-2,4-dihydro-1H-pyrido[3,4-b]pyrazin-3-one?

The canonical SMILES for (2S)-7-[[1-[(3,5-difluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-[(1R)-1-methoxyethyl]-5-methyl-2,4-dihydro-1H-pyrido[3,4-b]pyrazin-3-one is COc1c(F)cc(F)cc1Cn1cc(CNc2cc3c(c(C)n2)NC(=O)[C@H]([C@@H](C)OC)N3)cn1.

What is the InChIKey of (2S)-7-[[1-[(3,5-difluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-[(1R)-1-methoxyethyl]-5-methyl-2,4-dihydro-1H-pyrido[3,4-b]pyrazin-3-one?

The InChIKey is LPQOTFQJDMAORJ-ASSNKEHSSA-N. The full InChI is InChI=1S/C23H26F2N6O3/c1-12-20-18(29-21(13(2)33-3)23(32)30-20)7-19(28-12)26-8-14-9-27-31(10-14)11-15-5-16(24)6-17(25)22(15)34-4/h5-7,9-10,13,21,29H,8,11H2,1-4H3,(H,26,28)(H,30,32)/t13-,21+/m1/s1.

What are the key properties of (2S)-7-[[1-[(3,5-difluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-[(1R)-1-methoxyethyl]-5-methyl-2,4-dihydro-1H-pyrido[3,4-b]pyrazin-3-one?

(2S)-7-[[1-[(3,5-difluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-[(1R)-1-methoxyethyl]-5-methyl-2,4-dihydro-1H-pyrido[3,4-b]pyrazin-3-one has a molecular weight of 472.50 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-[[1-[(3,5-difluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-[(1R)-1-methoxyethyl]-5-methyl-2,4-dihydro-1H-pyrido[3,4-b]pyrazin-3-one is sourced from PubChem (CID 176855003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).