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

C24H23ClFN5O — CID 165412595

IUPAC5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[3,4-b]pyrazine
SMILESCc1nc2cc([C@H]3CCO[C@@H](c4cnn(C)c4)C3)nc(-c3ccc(Cl)cc3F)c2nc1C
InChIInChI=1S/C24H23ClFN5O/c1-13-14(2)29-24-21(28-13)10-20(30-23(24)18-5-4-17(25)9-19(18)26)15-6-7-32-22(8-15)16-11-27-31(3)12-16/h4-5,9-12,15,22H,6-8H2,1-3H3/t15-,22+/m0/s1
InChIKeyDGBQOJDFECEEKU-OYHNWAKOSA-N
MW451.93 g/mol
LogP5.47
Rot. Bonds3

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

5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[3,4-b]pyrazine (PubChem CID 165412595) has the molecular formula C24H23ClFN5O and a molecular weight of 451.93 g/mol. Its IUPAC name is 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[3,4-b]pyrazine.

Molecular Properties

Compound Name5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[3,4-b]pyrazine
PubChem CID165412595
Molecular FormulaC24H23ClFN5O
Molecular Weight451.93 g/mol
Exact Mass451.16
IUPAC Name5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[3,4-b]pyrazine
SMILESCc1nc2cc([C@H]3CCO[C@@H](c4cnn(C)c4)C3)nc(-c3ccc(Cl)cc3F)c2nc1C
InChIInChI=1S/C24H23ClFN5O/c1-13-14(2)29-24-21(28-13)10-20(30-23(24)18-5-4-17(25)9-19(18)26)15-6-7-32-22(8-15)16-11-27-31(3)12-16/h4-5,9-12,15,22H,6-8H2,1-3H3/t15-,22+/m0/s1
InChIKeyDGBQOJDFECEEKU-OYHNWAKOSA-N
XLogP5.47
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.93
LogP ≤ 55.47
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)-2,3-dimethyl-7-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[3,4-b]pyrazine?
The IUPAC name of 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[3,4-b]pyrazine (CID 165412595) is 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[3,4-b]pyrazine.
What is the SMILES notation for 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[3,4-b]pyrazine?
The canonical SMILES for 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[3,4-b]pyrazine is Cc1nc2cc([C@H]3CCO[C@@H](c4cnn(C)c4)C3)nc(-c3ccc(Cl)cc3F)c2nc1C.
What is the InChIKey of 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[3,4-b]pyrazine?
The InChIKey is DGBQOJDFECEEKU-OYHNWAKOSA-N. The full InChI is InChI=1S/C24H23ClFN5O/c1-13-14(2)29-24-21(28-13)10-20(30-23(24)18-5-4-17(25)9-19(18)26)15-6-7-32-22(8-15)16-11-27-31(3)12-16/h4-5,9-12,15,22H,6-8H2,1-3H3/t15-,22+/m0/s1.
What are the key properties of 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[3,4-b]pyrazine?
5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[3,4-b]pyrazine has a molecular weight of 451.93 g/mol, XLogP of 5.47, 3 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)-2,3-dimethyl-7-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[3,4-b]pyrazine is sourced from PubChem (CID 165412595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).