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

C25H22F2N4O — CID 157044946

IUPAC5-(2,4-difluorophenyl)-2-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine
SMILESCc1cc([C@H]2C[C@@H](c3cc4nc(C)cnc4c(-c4ccc(F)cc4F)n3)CCO2)ccn1
InChIInChI=1S/C25H22F2N4O/c1-14-9-17(5-7-28-14)23-10-16(6-8-32-23)21-12-22-25(29-13-15(2)30-22)24(31-21)19-4-3-18(26)11-20(19)27/h3-5,7,9,11-13,16,23H,6,8,10H2,1-2H3/t16-,23+/m0/s1
InChIKeyKDHHOLZXHZRQBY-QMHKHESXSA-N
MW432.47 g/mol
LogP5.62
Rot. Bonds3

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

5-(2,4-difluorophenyl)-2-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine (PubChem CID 157044946) has the molecular formula C25H22F2N4O and a molecular weight of 432.47 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-2-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-2-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine
PubChem CID157044946
Molecular FormulaC25H22F2N4O
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Name5-(2,4-difluorophenyl)-2-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine
SMILESCc1cc([C@H]2C[C@@H](c3cc4nc(C)cnc4c(-c4ccc(F)cc4F)n3)CCO2)ccn1
InChIInChI=1S/C25H22F2N4O/c1-14-9-17(5-7-28-14)23-10-16(6-8-32-23)21-12-22-25(29-13-15(2)30-22)24(31-21)19-4-3-18(26)11-20(19)27/h3-5,7,9,11-13,16,23H,6,8,10H2,1-2H3/t16-,23+/m0/s1
InChIKeyKDHHOLZXHZRQBY-QMHKHESXSA-N
XLogP5.62
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.62
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-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine?
The IUPAC name of 5-(2,4-difluorophenyl)-2-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine (CID 157044946) is 5-(2,4-difluorophenyl)-2-methyl-7-[(2R,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-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine?
The canonical SMILES for 5-(2,4-difluorophenyl)-2-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine is Cc1cc([C@H]2C[C@@H](c3cc4nc(C)cnc4c(-c4ccc(F)cc4F)n3)CCO2)ccn1.
What is the InChIKey of 5-(2,4-difluorophenyl)-2-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine?
The InChIKey is KDHHOLZXHZRQBY-QMHKHESXSA-N. The full InChI is InChI=1S/C25H22F2N4O/c1-14-9-17(5-7-28-14)23-10-16(6-8-32-23)21-12-22-25(29-13-15(2)30-22)24(31-21)19-4-3-18(26)11-20(19)27/h3-5,7,9,11-13,16,23H,6,8,10H2,1-2H3/t16-,23+/m0/s1.
What are the key properties of 5-(2,4-difluorophenyl)-2-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine?
5-(2,4-difluorophenyl)-2-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine has a molecular weight of 432.47 g/mol, XLogP of 5.62, 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-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[3,4-b]pyrazine is sourced from PubChem (CID 157044946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).