5-(4-chloro-2-fluorophenyl)-7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylpyrido[3,4-b]pyrazine

C26H25ClFN5O — CID 166561383

IUPAC5-(4-chloro-2-fluorophenyl)-7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylpyrido[3,4-b]pyrazine
SMILESCc1nc2cc([C@@H]3CCO[C@H](c4cnn(C5CC5)c4)C3)nc(-c3ccc(Cl)cc3F)c2nc1C
InChIInChI=1S/C26H25ClFN5O/c1-14-15(2)31-26-23(30-14)11-22(32-25(26)20-6-3-18(27)10-21(20)28)16-7-8-34-24(9-16)17-12-29-33(13-17)19-4-5-19/h3,6,10-13,16,19,24H,4-5,7-9H2,1-2H3/t16-,24+/m1/s1
InChIKeyMDKCQZRHTPGWAB-GYCJOSAFSA-N
MW477.97 g/mol
LogP6.27
Rot. Bonds4

About 5-(4-chloro-2-fluorophenyl)-7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylpyrido[3,4-b]pyrazine

5-(4-chloro-2-fluorophenyl)-7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylpyrido[3,4-b]pyrazine (PubChem CID 166561383) has the molecular formula C26H25ClFN5O and a molecular weight of 477.97 g/mol. Its IUPAC name is 5-(4-chloro-2-fluorophenyl)-7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylpyrido[3,4-b]pyrazine.

Molecular Properties

Compound Name5-(4-chloro-2-fluorophenyl)-7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylpyrido[3,4-b]pyrazine
PubChem CID166561383
Molecular FormulaC26H25ClFN5O
Molecular Weight477.97 g/mol
Exact Mass477.17
IUPAC Name5-(4-chloro-2-fluorophenyl)-7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylpyrido[3,4-b]pyrazine
SMILESCc1nc2cc([C@@H]3CCO[C@H](c4cnn(C5CC5)c4)C3)nc(-c3ccc(Cl)cc3F)c2nc1C
InChIInChI=1S/C26H25ClFN5O/c1-14-15(2)31-26-23(30-14)11-22(32-25(26)20-6-3-18(27)10-21(20)28)16-7-8-34-24(9-16)17-12-29-33(13-17)19-4-5-19/h3,6,10-13,16,19,24H,4-5,7-9H2,1-2H3/t16-,24+/m1/s1
InChIKeyMDKCQZRHTPGWAB-GYCJOSAFSA-N
XLogP6.27
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.97
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-fluorophenyl)-7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylpyrido[3,4-b]pyrazine?
The IUPAC name of 5-(4-chloro-2-fluorophenyl)-7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylpyrido[3,4-b]pyrazine (CID 166561383) is 5-(4-chloro-2-fluorophenyl)-7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylpyrido[3,4-b]pyrazine.
What is the SMILES notation for 5-(4-chloro-2-fluorophenyl)-7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylpyrido[3,4-b]pyrazine?
The canonical SMILES for 5-(4-chloro-2-fluorophenyl)-7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylpyrido[3,4-b]pyrazine is Cc1nc2cc([C@@H]3CCO[C@H](c4cnn(C5CC5)c4)C3)nc(-c3ccc(Cl)cc3F)c2nc1C.
What is the InChIKey of 5-(4-chloro-2-fluorophenyl)-7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylpyrido[3,4-b]pyrazine?
The InChIKey is MDKCQZRHTPGWAB-GYCJOSAFSA-N. The full InChI is InChI=1S/C26H25ClFN5O/c1-14-15(2)31-26-23(30-14)11-22(32-25(26)20-6-3-18(27)10-21(20)28)16-7-8-34-24(9-16)17-12-29-33(13-17)19-4-5-19/h3,6,10-13,16,19,24H,4-5,7-9H2,1-2H3/t16-,24+/m1/s1.
What are the key properties of 5-(4-chloro-2-fluorophenyl)-7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylpyrido[3,4-b]pyrazine?
5-(4-chloro-2-fluorophenyl)-7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylpyrido[3,4-b]pyrazine has a molecular weight of 477.97 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-fluorophenyl)-7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylpyrido[3,4-b]pyrazine is sourced from PubChem (CID 166561383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).