7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(oxetan-3-ylmethoxymethyl)pyrido[3,4-b]pyrazine

C30H31F2N5O3 — CID 166122724

About 7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(oxetan-3-ylmethoxymethyl)pyrido[3,4-b]pyrazine

7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(oxetan-3-ylmethoxymethyl)pyrido[3,4-b]pyrazine (PubChem CID 166122724) has the molecular formula C30H31F2N5O3 and a molecular weight of 547.61 g/mol. Its IUPAC name is 7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(oxetan-3-ylmethoxymethyl)pyrido[3,4-b]pyrazine.

Molecular Properties

• Compound Name: 7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(oxetan-3-ylmethoxymethyl)pyrido[3,4-b]pyrazine
• PubChem CID: 166122724
• Molecular Formula: C30H31F2N5O3
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.24
• IUPAC Name: 7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(oxetan-3-ylmethoxymethyl)pyrido[3,4-b]pyrazine
• SMILES: Cc1nc2cc([C@@H]3CCO[C@H](c4cnn(C5CC5)c4)C3)nc(-c3ccc(F)cc3F)c2nc1COCC1COC1
• InChI: InChI=1S/C30H31F2N5O3/c1-17-27(16-39-15-18-13-38-14-18)36-30-26(34-17)10-25(35-29(30)23-5-2-21(31)9-24(23)32)19-6-7-40-28(8-19)20-11-33-37(12-20)22-3-4-22/h2,5,9-12,18-19,22,28H,3-4,6-8,13-16H2,1H3/t19-,28+/m1/s1
• InChIKey: ZPRXLYHMMGUCIX-GDJIYFAZSA-N
• XLogP: 5.61
• TPSA: 84.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(oxetan-3-ylmethoxymethyl)pyrido[3,4-b]pyrazine?

The IUPAC name of 7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(oxetan-3-ylmethoxymethyl)pyrido[3,4-b]pyrazine (CID 166122724) is 7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(oxetan-3-ylmethoxymethyl)pyrido[3,4-b]pyrazine.

What is the SMILES notation for 7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(oxetan-3-ylmethoxymethyl)pyrido[3,4-b]pyrazine?

The canonical SMILES for 7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(oxetan-3-ylmethoxymethyl)pyrido[3,4-b]pyrazine is Cc1nc2cc([C@@H]3CCO[C@H](c4cnn(C5CC5)c4)C3)nc(-c3ccc(F)cc3F)c2nc1COCC1COC1.

What is the InChIKey of 7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(oxetan-3-ylmethoxymethyl)pyrido[3,4-b]pyrazine?

The InChIKey is ZPRXLYHMMGUCIX-GDJIYFAZSA-N. The full InChI is InChI=1S/C30H31F2N5O3/c1-17-27(16-39-15-18-13-38-14-18)36-30-26(34-17)10-25(35-29(30)23-5-2-21(31)9-24(23)32)19-6-7-40-28(8-19)20-11-33-37(12-20)22-3-4-22/h2,5,9-12,18-19,22,28H,3-4,6-8,13-16H2,1H3/t19-,28+/m1/s1.

What are the key properties of 7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(oxetan-3-ylmethoxymethyl)pyrido[3,4-b]pyrazine?

7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(oxetan-3-ylmethoxymethyl)pyrido[3,4-b]pyrazine has a molecular weight of 547.61 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(oxetan-3-ylmethoxymethyl)pyrido[3,4-b]pyrazine is sourced from PubChem (CID 166122724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).