8-(4-chloro-2-fluorophenyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-b]pyrazine

C23H21ClFN5O — CID 157044351

IUPAC8-(4-chloro-2-fluorophenyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-b]pyrazine
SMILESCc1cnc2c(-c3ccc(Cl)cc3F)cc([C@H]3CCO[C@@H](c4cnn(C)c4)C3)nc2n1
InChIInChI=1S/C23H21ClFN5O/c1-13-10-26-22-18(17-4-3-16(24)8-19(17)25)9-20(29-23(22)28-13)14-5-6-31-21(7-14)15-11-27-30(2)12-15/h3-4,8-12,14,21H,5-7H2,1-2H3/t14-,21+/m0/s1
InChIKeyQVYKBCBTIVHRRQ-LHSJRXKWSA-N
MW437.91 g/mol
LogP5.16
Rot. Bonds3

About 8-(4-chloro-2-fluorophenyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-b]pyrazine

8-(4-chloro-2-fluorophenyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-b]pyrazine (PubChem CID 157044351) has the molecular formula C23H21ClFN5O and a molecular weight of 437.91 g/mol. Its IUPAC name is 8-(4-chloro-2-fluorophenyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-b]pyrazine.

Molecular Properties

Compound Name8-(4-chloro-2-fluorophenyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-b]pyrazine
PubChem CID157044351
Molecular FormulaC23H21ClFN5O
Molecular Weight437.91 g/mol
Exact Mass437.14
IUPAC Name8-(4-chloro-2-fluorophenyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-b]pyrazine
SMILESCc1cnc2c(-c3ccc(Cl)cc3F)cc([C@H]3CCO[C@@H](c4cnn(C)c4)C3)nc2n1
InChIInChI=1S/C23H21ClFN5O/c1-13-10-26-22-18(17-4-3-16(24)8-19(17)25)9-20(29-23(22)28-13)14-5-6-31-21(7-14)15-11-27-30(2)12-15/h3-4,8-12,14,21H,5-7H2,1-2H3/t14-,21+/m0/s1
InChIKeyQVYKBCBTIVHRRQ-LHSJRXKWSA-N
XLogP5.16
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.91
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-2-fluorophenyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-b]pyrazine?
The IUPAC name of 8-(4-chloro-2-fluorophenyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-b]pyrazine (CID 157044351) is 8-(4-chloro-2-fluorophenyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-b]pyrazine.
What is the SMILES notation for 8-(4-chloro-2-fluorophenyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-b]pyrazine?
The canonical SMILES for 8-(4-chloro-2-fluorophenyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-b]pyrazine is Cc1cnc2c(-c3ccc(Cl)cc3F)cc([C@H]3CCO[C@@H](c4cnn(C)c4)C3)nc2n1.
What is the InChIKey of 8-(4-chloro-2-fluorophenyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-b]pyrazine?
The InChIKey is QVYKBCBTIVHRRQ-LHSJRXKWSA-N. The full InChI is InChI=1S/C23H21ClFN5O/c1-13-10-26-22-18(17-4-3-16(24)8-19(17)25)9-20(29-23(22)28-13)14-5-6-31-21(7-14)15-11-27-30(2)12-15/h3-4,8-12,14,21H,5-7H2,1-2H3/t14-,21+/m0/s1.
What are the key properties of 8-(4-chloro-2-fluorophenyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-b]pyrazine?
8-(4-chloro-2-fluorophenyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-b]pyrazine has a molecular weight of 437.91 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-2-fluorophenyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-b]pyrazine is sourced from PubChem (CID 157044351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).