N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide

C25H16F3N7O3 — CID 24860205

IUPACN-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide
SMILESNc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)c4ccccn4)ncn3)cccc2[nH]c1=O
InChIInChI=1S/C25H16F3N7O3/c26-25(27,28)13-7-8-14(18(10-13)34-23(36)16-4-1-2-9-30-16)17-11-20(32-12-31-17)38-19-6-3-5-15-21(19)35-22(29)24(37)33-15/h1-12H,(H2,29,35)(H,33,37)(H,34,36)
InChIKeyQBFKAXSBCHLQJH-UHFFFAOYSA-N
MW519.44 g/mol
LogP4.42
Rot. Bonds5

About N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide

N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide (PubChem CID 24860205) has the molecular formula C25H16F3N7O3 and a molecular weight of 519.44 g/mol. Its IUPAC name is N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide
PubChem CID24860205
Molecular FormulaC25H16F3N7O3
Molecular Weight519.44 g/mol
Exact Mass519.13
IUPAC NameN-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide
SMILESNc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)c4ccccn4)ncn3)cccc2[nH]c1=O
InChIInChI=1S/C25H16F3N7O3/c26-25(27,28)13-7-8-14(18(10-13)34-23(36)16-4-1-2-9-30-16)17-11-20(32-12-31-17)38-19-6-3-5-15-21(19)35-22(29)24(37)33-15/h1-12H,(H2,29,35)(H,33,37)(H,34,36)
InChIKeyQBFKAXSBCHLQJH-UHFFFAOYSA-N
XLogP4.42
TPSA148.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.44
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide (CID 24860205) is N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide is Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)c4ccccn4)ncn3)cccc2[nH]c1=O.
What is the InChIKey of N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The InChIKey is QBFKAXSBCHLQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N7O3/c26-25(27,28)13-7-8-14(18(10-13)34-23(36)16-4-1-2-9-30-16)17-11-20(32-12-31-17)38-19-6-3-5-15-21(19)35-22(29)24(37)33-15/h1-12H,(H2,29,35)(H,33,37)(H,34,36).
What are the key properties of N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide has a molecular weight of 519.44 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 24860205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).