5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine

C26H24F2N4O — CID 157045534

IUPAC5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine
SMILESCc1cc([C@@H]2C[C@@H](c3cc4nc(C)c(C)nc4c(-c4ccc(F)cc4F)n3)CCO2)ccn1
InChIInChI=1S/C26H24F2N4O/c1-14-10-18(6-8-29-14)24-11-17(7-9-33-24)22-13-23-26(31-16(3)15(2)30-23)25(32-22)20-5-4-19(27)12-21(20)28/h4-6,8,10,12-13,17,24H,7,9,11H2,1-3H3/t17-,24-/m0/s1
InChIKeyKIKYOKULQXONQP-XDHUDOTRSA-N
MW446.50 g/mol
LogP5.93
Rot. Bonds3

About 5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine

5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine (PubChem CID 157045534) has the molecular formula C26H24F2N4O and a molecular weight of 446.50 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine
PubChem CID157045534
Molecular FormulaC26H24F2N4O
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Name5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine
SMILESCc1cc([C@@H]2C[C@@H](c3cc4nc(C)c(C)nc4c(-c4ccc(F)cc4F)n3)CCO2)ccn1
InChIInChI=1S/C26H24F2N4O/c1-14-10-18(6-8-29-14)24-11-17(7-9-33-24)22-13-23-26(31-16(3)15(2)30-23)25(32-22)20-5-4-19(27)12-21(20)28/h4-6,8,10,12-13,17,24H,7,9,11H2,1-3H3/t17-,24-/m0/s1
InChIKeyKIKYOKULQXONQP-XDHUDOTRSA-N
XLogP5.93
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine?
The IUPAC name of 5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine (CID 157045534) is 5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine.
What is the SMILES notation for 5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine?
The canonical SMILES for 5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine is Cc1cc([C@@H]2C[C@@H](c3cc4nc(C)c(C)nc4c(-c4ccc(F)cc4F)n3)CCO2)ccn1.
What is the InChIKey of 5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine?
The InChIKey is KIKYOKULQXONQP-XDHUDOTRSA-N. The full InChI is InChI=1S/C26H24F2N4O/c1-14-10-18(6-8-29-14)24-11-17(7-9-33-24)22-13-23-26(31-16(3)15(2)30-23)25(32-22)20-5-4-19(27)12-21(20)28/h4-6,8,10,12-13,17,24H,7,9,11H2,1-3H3/t17-,24-/m0/s1.
What are the key properties of 5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine?
5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine has a molecular weight of 446.50 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine is sourced from PubChem (CID 157045534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).