5-ethoxy-N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide

C27H27FN6O3 — CID 146282301

IUPAC5-ethoxy-N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide
SMILESCCOc1ccc(C(=O)NC2CC(c3nnc(-c4ccc(OCC)cn4)n3-c3ccccc3F)C2)nc1
InChIInChI=1S/C27H27FN6O3/c1-3-36-19-9-11-22(29-15-19)26-33-32-25(34(26)24-8-6-5-7-21(24)28)17-13-18(14-17)31-27(35)23-12-10-20(16-30-23)37-4-2/h5-12,15-18H,3-4,13-14H2,1-2H3,(H,31,35)
InChIKeyHRYYCHJHURVHEB-UHFFFAOYSA-N
MW502.55 g/mol
LogP4.34
Rot. Bonds9

About 5-ethoxy-N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide

5-ethoxy-N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide (PubChem CID 146282301) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is 5-ethoxy-N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-ethoxy-N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide
PubChem CID146282301
Molecular FormulaC27H27FN6O3
Molecular Weight502.55 g/mol
Exact Mass502.21
IUPAC Name5-ethoxy-N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide
SMILESCCOc1ccc(C(=O)NC2CC(c3nnc(-c4ccc(OCC)cn4)n3-c3ccccc3F)C2)nc1
InChIInChI=1S/C27H27FN6O3/c1-3-36-19-9-11-22(29-15-19)26-33-32-25(34(26)24-8-6-5-7-21(24)28)17-13-18(14-17)31-27(35)23-12-10-20(16-30-23)37-4-2/h5-12,15-18H,3-4,13-14H2,1-2H3,(H,31,35)
InChIKeyHRYYCHJHURVHEB-UHFFFAOYSA-N
XLogP4.34
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide?
The IUPAC name of 5-ethoxy-N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide (CID 146282301) is 5-ethoxy-N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-ethoxy-N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide?
The canonical SMILES for 5-ethoxy-N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide is CCOc1ccc(C(=O)NC2CC(c3nnc(-c4ccc(OCC)cn4)n3-c3ccccc3F)C2)nc1.
What is the InChIKey of 5-ethoxy-N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide?
The InChIKey is HRYYCHJHURVHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-3-36-19-9-11-22(29-15-19)26-33-32-25(34(26)24-8-6-5-7-21(24)28)17-13-18(14-17)31-27(35)23-12-10-20(16-30-23)37-4-2/h5-12,15-18H,3-4,13-14H2,1-2H3,(H,31,35).
What are the key properties of 5-ethoxy-N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide?
5-ethoxy-N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide is sourced from PubChem (CID 146282301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).