methyl 6-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate

C22H16F6N4O3 — CID 156721717

IUPACmethyl 6-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2nccnc2C(C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1
InChIInChI=1S/C22H16F6N4O3/c1-11(17-18(30-6-5-29-17)16-4-3-12(10-31-16)20(34)35-2)32-19(33)13-7-14(21(23,24)25)9-15(8-13)22(26,27)28/h3-11H,1-2H3,(H,32,33)
InChIKeyDXCGKBPLKHSADU-UHFFFAOYSA-N
MW498.38 g/mol
LogP4.85
Rot. Bonds5

About methyl 6-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate

methyl 6-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate (PubChem CID 156721717) has the molecular formula C22H16F6N4O3 and a molecular weight of 498.38 g/mol. Its IUPAC name is methyl 6-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate
PubChem CID156721717
Molecular FormulaC22H16F6N4O3
Molecular Weight498.38 g/mol
Exact Mass498.11
IUPAC Namemethyl 6-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2nccnc2C(C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1
InChIInChI=1S/C22H16F6N4O3/c1-11(17-18(30-6-5-29-17)16-4-3-12(10-31-16)20(34)35-2)32-19(33)13-7-14(21(23,24)25)9-15(8-13)22(26,27)28/h3-11H,1-2H3,(H,32,33)
InChIKeyDXCGKBPLKHSADU-UHFFFAOYSA-N
XLogP4.85
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate (CID 156721717) is methyl 6-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate is COC(=O)c1ccc(-c2nccnc2C(C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1.
What is the InChIKey of methyl 6-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate?
The InChIKey is DXCGKBPLKHSADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N4O3/c1-11(17-18(30-6-5-29-17)16-4-3-12(10-31-16)20(34)35-2)32-19(33)13-7-14(21(23,24)25)9-15(8-13)22(26,27)28/h3-11H,1-2H3,(H,32,33).
What are the key properties of methyl 6-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate?
methyl 6-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate has a molecular weight of 498.38 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 156721717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).