7-[(2S,4R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazine

C27H27F2N5O — CID 157045817

IUPAC7-[(2S,4R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazine
SMILESCc1nc2cc([C@H]3C[C@@H](c4cnn(C5CC5)c4)O[C@@H](C)C3)nc(-c3ccc(F)cc3F)c2nc1C
InChIInChI=1S/C27H27F2N5O/c1-14-8-17(9-25(35-14)18-12-30-34(13-18)20-5-6-20)23-11-24-27(32-16(3)15(2)31-24)26(33-23)21-7-4-19(28)10-22(21)29/h4,7,10-14,17,20,25H,5-6,8-9H2,1-3H3/t14-,17+,25-/m0/s1
InChIKeyJJEYJHUNCZQKFS-AXUAAXHCSA-N
MW475.54 g/mol
LogP6.14
Rot. Bonds4

About 7-[(2S,4R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazine

7-[(2S,4R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazine (PubChem CID 157045817) has the molecular formula C27H27F2N5O and a molecular weight of 475.54 g/mol. Its IUPAC name is 7-[(2S,4R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazine.

Molecular Properties

Compound Name7-[(2S,4R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazine
PubChem CID157045817
Molecular FormulaC27H27F2N5O
Molecular Weight475.54 g/mol
Exact Mass475.22
IUPAC Name7-[(2S,4R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazine
SMILESCc1nc2cc([C@H]3C[C@@H](c4cnn(C5CC5)c4)O[C@@H](C)C3)nc(-c3ccc(F)cc3F)c2nc1C
InChIInChI=1S/C27H27F2N5O/c1-14-8-17(9-25(35-14)18-12-30-34(13-18)20-5-6-20)23-11-24-27(32-16(3)15(2)31-24)26(33-23)21-7-4-19(28)10-22(21)29/h4,7,10-14,17,20,25H,5-6,8-9H2,1-3H3/t14-,17+,25-/m0/s1
InChIKeyJJEYJHUNCZQKFS-AXUAAXHCSA-N
XLogP6.14
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[(2S,4R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,4R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazine?
The IUPAC name of 7-[(2S,4R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazine (CID 157045817) is 7-[(2S,4R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazine.
What is the SMILES notation for 7-[(2S,4R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazine?
The canonical SMILES for 7-[(2S,4R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazine is Cc1nc2cc([C@H]3C[C@@H](c4cnn(C5CC5)c4)O[C@@H](C)C3)nc(-c3ccc(F)cc3F)c2nc1C.
What is the InChIKey of 7-[(2S,4R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazine?
The InChIKey is JJEYJHUNCZQKFS-AXUAAXHCSA-N. The full InChI is InChI=1S/C27H27F2N5O/c1-14-8-17(9-25(35-14)18-12-30-34(13-18)20-5-6-20)23-11-24-27(32-16(3)15(2)31-24)26(33-23)21-7-4-19(28)10-22(21)29/h4,7,10-14,17,20,25H,5-6,8-9H2,1-3H3/t14-,17+,25-/m0/s1.
What are the key properties of 7-[(2S,4R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazine?
7-[(2S,4R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazine has a molecular weight of 475.54 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,4R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazine is sourced from PubChem (CID 157045817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).