3-(4-fluorophenyl)-N-(1H-indazol-6-ylmethyl)-2-piperidin-1-ylquinoxaline-6-carboxamide

C28H25FN6O — CID 118463626

IUPAC3-(4-fluorophenyl)-N-(1H-indazol-6-ylmethyl)-2-piperidin-1-ylquinoxaline-6-carboxamide
SMILESO=C(NCc1ccc2cn[nH]c2c1)c1ccc2nc(N3CCCCC3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C28H25FN6O/c29-22-9-6-19(7-10-22)26-27(35-12-2-1-3-13-35)33-23-11-8-20(15-25(23)32-26)28(36)30-16-18-4-5-21-17-31-34-24(21)14-18/h4-11,14-15,17H,1-3,12-13,16H2,(H,30,36)(H,31,34)
InChIKeyDESNIEXNSGTFDQ-UHFFFAOYSA-N
MW480.55 g/mol
LogP5.23
Rot. Bonds5

About 3-(4-fluorophenyl)-N-(1H-indazol-6-ylmethyl)-2-piperidin-1-ylquinoxaline-6-carboxamide

3-(4-fluorophenyl)-N-(1H-indazol-6-ylmethyl)-2-piperidin-1-ylquinoxaline-6-carboxamide (PubChem CID 118463626) has the molecular formula C28H25FN6O and a molecular weight of 480.55 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-(1H-indazol-6-ylmethyl)-2-piperidin-1-ylquinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-(1H-indazol-6-ylmethyl)-2-piperidin-1-ylquinoxaline-6-carboxamide
PubChem CID118463626
Molecular FormulaC28H25FN6O
Molecular Weight480.55 g/mol
Exact Mass480.21
IUPAC Name3-(4-fluorophenyl)-N-(1H-indazol-6-ylmethyl)-2-piperidin-1-ylquinoxaline-6-carboxamide
SMILESO=C(NCc1ccc2cn[nH]c2c1)c1ccc2nc(N3CCCCC3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C28H25FN6O/c29-22-9-6-19(7-10-22)26-27(35-12-2-1-3-13-35)33-23-11-8-20(15-25(23)32-26)28(36)30-16-18-4-5-21-17-31-34-24(21)14-18/h4-11,14-15,17H,1-3,12-13,16H2,(H,30,36)(H,31,34)
InChIKeyDESNIEXNSGTFDQ-UHFFFAOYSA-N
XLogP5.23
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-(1H-indazol-6-ylmethyl)-2-piperidin-1-ylquinoxaline-6-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-(1H-indazol-6-ylmethyl)-2-piperidin-1-ylquinoxaline-6-carboxamide (CID 118463626) is 3-(4-fluorophenyl)-N-(1H-indazol-6-ylmethyl)-2-piperidin-1-ylquinoxaline-6-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-(1H-indazol-6-ylmethyl)-2-piperidin-1-ylquinoxaline-6-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-(1H-indazol-6-ylmethyl)-2-piperidin-1-ylquinoxaline-6-carboxamide is O=C(NCc1ccc2cn[nH]c2c1)c1ccc2nc(N3CCCCC3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of 3-(4-fluorophenyl)-N-(1H-indazol-6-ylmethyl)-2-piperidin-1-ylquinoxaline-6-carboxamide?
The InChIKey is DESNIEXNSGTFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O/c29-22-9-6-19(7-10-22)26-27(35-12-2-1-3-13-35)33-23-11-8-20(15-25(23)32-26)28(36)30-16-18-4-5-21-17-31-34-24(21)14-18/h4-11,14-15,17H,1-3,12-13,16H2,(H,30,36)(H,31,34).
What are the key properties of 3-(4-fluorophenyl)-N-(1H-indazol-6-ylmethyl)-2-piperidin-1-ylquinoxaline-6-carboxamide?
3-(4-fluorophenyl)-N-(1H-indazol-6-ylmethyl)-2-piperidin-1-ylquinoxaline-6-carboxamide has a molecular weight of 480.55 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-(1H-indazol-6-ylmethyl)-2-piperidin-1-ylquinoxaline-6-carboxamide is sourced from PubChem (CID 118463626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).