3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]benzamide;N-(5-pyrimidin-5-yloxy-3-pyridinyl)pyridine-2-carboxamide

C34H22F3N9O4 — CID 123776017

IUPAC3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]benzamide;N-(5-pyrimidin-5-yloxy-3-pyridinyl)pyridine-2-carboxamide
SMILESC#Cc1cccc(C(=O)Nc2cncc(Oc3ccc(C(F)(F)F)nc3)n2)c1.O=C(Nc1cncc(Oc2cncnc2)c1)c1ccccn1
InChIInChI=1S/C19H11F3N4O2.C15H11N5O2/c1-2-12-4-3-5-13(8-12)18(27)26-16-10-23-11-17(25-16)28-14-6-7-15(24-9-14)19(20,21)22;21-15(14-3-1-2-4-19-14)20-11-5-12(7-16-6-11)22-13-8-17-10-18-9-13/h1,3-11H,(H,25,26,27);1-10H,(H,20,21)
InChIKeyVLBOREOXATXWKB-UHFFFAOYSA-N
MW677.60 g/mol
LogP6.23
Rot. Bonds8

About 3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]benzamide;N-(5-pyrimidin-5-yloxy-3-pyridinyl)pyridine-2-carboxamide

3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]benzamide;N-(5-pyrimidin-5-yloxy-3-pyridinyl)pyridine-2-carboxamide (PubChem CID 123776017) has the molecular formula C34H22F3N9O4 and a molecular weight of 677.60 g/mol. Its IUPAC name is 3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]benzamide;N-(5-pyrimidin-5-yloxy-3-pyridinyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]benzamide;N-(5-pyrimidin-5-yloxy-3-pyridinyl)pyridine-2-carboxamide
PubChem CID123776017
Molecular FormulaC34H22F3N9O4
Molecular Weight677.60 g/mol
Exact Mass677.17
IUPAC Name3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]benzamide;N-(5-pyrimidin-5-yloxy-3-pyridinyl)pyridine-2-carboxamide
SMILESC#Cc1cccc(C(=O)Nc2cncc(Oc3ccc(C(F)(F)F)nc3)n2)c1.O=C(Nc1cncc(Oc2cncnc2)c1)c1ccccn1
InChIInChI=1S/C19H11F3N4O2.C15H11N5O2/c1-2-12-4-3-5-13(8-12)18(27)26-16-10-23-11-17(25-16)28-14-6-7-15(24-9-14)19(20,21)22;21-15(14-3-1-2-4-19-14)20-11-5-12(7-16-6-11)22-13-8-17-10-18-9-13/h1,3-11H,(H,25,26,27);1-10H,(H,20,21)
InChIKeyVLBOREOXATXWKB-UHFFFAOYSA-N
XLogP6.23
TPSA166.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.60
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-(2-phenyl-5-(pyridin-2-yloxy)pyridin-3-yl)-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamide
CID 118392403
2-fluoro-N-(2-phenyl-5-(pyridin-4-ylmethoxy)pyridin-3-yl)-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamide
CID 118393604
N-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]pyridine-4-carboxamide
CID 162394762
3-cyano-N-[6-[6-(trifluoromethyl)pyridin-3-yl]oxypyrazin-2-yl]benzamide
CID 51038156
3-methyl-N-[6-[(6-methyl-3-pyridinyl)oxy]pyrazin-2-yl]benzamide
CID 58349098
3-methyl-N-[6-[6-(trifluoromethyl)pyridin-3-yl]oxypyrazin-2-yl]benzamide
CID 58349142
N-(5-pyrimidin-5-yloxypyridin-3-yl)-6-(trifluoromethyl)pyridine-2-carboxamide
CID 58349186
N-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide
CID 42629216
4-[4-[[2-Amino-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenoxy]pyridine-2-carboxamide
CID 57833377
2-fluoro-5-methyl-N-(5-pyrimidin-5-yloxy-3-pyridinyl)benzamide
CID 58349081
5-ethynyl-2-fluoro-N-(5-pyrimidin-5-yloxy-3-pyridinyl)benzamide
CID 58349144
3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]benzamide
CID 58349173

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]benzamide;N-(5-pyrimidin-5-yloxy-3-pyridinyl)pyridine-2-carboxamide?
The IUPAC name of 3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]benzamide;N-(5-pyrimidin-5-yloxy-3-pyridinyl)pyridine-2-carboxamide (CID 123776017) is 3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]benzamide;N-(5-pyrimidin-5-yloxy-3-pyridinyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]benzamide;N-(5-pyrimidin-5-yloxy-3-pyridinyl)pyridine-2-carboxamide?
The canonical SMILES for 3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]benzamide;N-(5-pyrimidin-5-yloxy-3-pyridinyl)pyridine-2-carboxamide is C#Cc1cccc(C(=O)Nc2cncc(Oc3ccc(C(F)(F)F)nc3)n2)c1.O=C(Nc1cncc(Oc2cncnc2)c1)c1ccccn1.
What is the InChIKey of 3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]benzamide;N-(5-pyrimidin-5-yloxy-3-pyridinyl)pyridine-2-carboxamide?
The InChIKey is VLBOREOXATXWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N4O2.C15H11N5O2/c1-2-12-4-3-5-13(8-12)18(27)26-16-10-23-11-17(25-16)28-14-6-7-15(24-9-14)19(20,21)22;21-15(14-3-1-2-4-19-14)20-11-5-12(7-16-6-11)22-13-8-17-10-18-9-13/h1,3-11H,(H,25,26,27);1-10H,(H,20,21).
What are the key properties of 3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]benzamide;N-(5-pyrimidin-5-yloxy-3-pyridinyl)pyridine-2-carboxamide?
3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]benzamide;N-(5-pyrimidin-5-yloxy-3-pyridinyl)pyridine-2-carboxamide has a molecular weight of 677.60 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]benzamide;N-(5-pyrimidin-5-yloxy-3-pyridinyl)pyridine-2-carboxamide is sourced from PubChem (CID 123776017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).