2-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-b]pyrazine

C25H22F3N5O — CID 157045586

IUPAC2-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-b]pyrazine
SMILESCc1cc([C@H]2C[C@@H](c3cc4nc(C)cnc4c(-c4ccc(C(F)(F)F)nc4)n3)CCO2)ccn1
InChIInChI=1S/C25H22F3N5O/c1-14-9-17(5-7-29-14)21-10-16(6-8-34-21)19-11-20-24(31-12-15(2)32-20)23(33-19)18-3-4-22(30-13-18)25(26,27)28/h3-5,7,9,11-13,16,21H,6,8,10H2,1-2H3/t16-,21+/m0/s1
InChIKeyMCNCWDYOOFDHQX-HRAATJIYSA-N
MW465.48 g/mol
LogP5.75
Rot. Bonds3

About 2-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-b]pyrazine

2-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-b]pyrazine (PubChem CID 157045586) has the molecular formula C25H22F3N5O and a molecular weight of 465.48 g/mol. Its IUPAC name is 2-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-b]pyrazine.

Molecular Properties

Compound Name2-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-b]pyrazine
PubChem CID157045586
Molecular FormulaC25H22F3N5O
Molecular Weight465.48 g/mol
Exact Mass465.18
IUPAC Name2-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-b]pyrazine
SMILESCc1cc([C@H]2C[C@@H](c3cc4nc(C)cnc4c(-c4ccc(C(F)(F)F)nc4)n3)CCO2)ccn1
InChIInChI=1S/C25H22F3N5O/c1-14-9-17(5-7-29-14)21-10-16(6-8-34-21)19-11-20-24(31-12-15(2)32-20)23(33-19)18-3-4-22(30-13-18)25(26,27)28/h3-5,7,9,11-13,16,21H,6,8,10H2,1-2H3/t16-,21+/m0/s1
InChIKeyMCNCWDYOOFDHQX-HRAATJIYSA-N
XLogP5.75
TPSA73.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-b]pyrazine?
The IUPAC name of 2-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-b]pyrazine (CID 157045586) is 2-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-b]pyrazine.
What is the SMILES notation for 2-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-b]pyrazine?
The canonical SMILES for 2-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-b]pyrazine is Cc1cc([C@H]2C[C@@H](c3cc4nc(C)cnc4c(-c4ccc(C(F)(F)F)nc4)n3)CCO2)ccn1.
What is the InChIKey of 2-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-b]pyrazine?
The InChIKey is MCNCWDYOOFDHQX-HRAATJIYSA-N. The full InChI is InChI=1S/C25H22F3N5O/c1-14-9-17(5-7-29-14)21-10-16(6-8-34-21)19-11-20-24(31-12-15(2)32-20)23(33-19)18-3-4-22(30-13-18)25(26,27)28/h3-5,7,9,11-13,16,21H,6,8,10H2,1-2H3/t16-,21+/m0/s1.
What are the key properties of 2-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-b]pyrazine?
2-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-b]pyrazine has a molecular weight of 465.48 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-b]pyrazine is sourced from PubChem (CID 157045586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).