5-(6-cyclopropyl-3-pyridinyl)-N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-fluorobenzamide

C25H21FN6O — CID 58102973

IUPAC5-(6-cyclopropyl-3-pyridinyl)-N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-fluorobenzamide
SMILESO=C(Nc1cccc(-c2nncn2C2CC2)n1)c1cc(-c2ccc(C3CC3)nc2)ccc1F
InChIInChI=1S/C25H21FN6O/c26-20-10-6-16(17-7-11-21(27-13-17)15-4-5-15)12-19(20)25(33)30-23-3-1-2-22(29-23)24-31-28-14-32(24)18-8-9-18/h1-3,6-7,10-15,18H,4-5,8-9H2,(H,29,30,33)
InChIKeyBORMTGVNZUGOQG-UHFFFAOYSA-N
MW440.48 g/mol
LogP5.01
Rot. Bonds6

About 5-(6-cyclopropyl-3-pyridinyl)-N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-fluorobenzamide

5-(6-cyclopropyl-3-pyridinyl)-N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-fluorobenzamide (PubChem CID 58102973) has the molecular formula C25H21FN6O and a molecular weight of 440.48 g/mol. Its IUPAC name is 5-(6-cyclopropyl-3-pyridinyl)-N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-(6-cyclopropyl-3-pyridinyl)-N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-fluorobenzamide
PubChem CID58102973
Molecular FormulaC25H21FN6O
Molecular Weight440.48 g/mol
Exact Mass440.18
IUPAC Name5-(6-cyclopropyl-3-pyridinyl)-N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-fluorobenzamide
SMILESO=C(Nc1cccc(-c2nncn2C2CC2)n1)c1cc(-c2ccc(C3CC3)nc2)ccc1F
InChIInChI=1S/C25H21FN6O/c26-20-10-6-16(17-7-11-21(27-13-17)15-4-5-15)12-19(20)25(33)30-23-3-1-2-22(29-23)24-31-28-14-32(24)18-8-9-18/h1-3,6-7,10-15,18H,4-5,8-9H2,(H,29,30,33)
InChIKeyBORMTGVNZUGOQG-UHFFFAOYSA-N
XLogP5.01
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(6-cyclopropyl-3-pyridinyl)-N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-(6-cyclopropyl-3-pyridinyl)-N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-fluorobenzamide (CID 58102973) is 5-(6-cyclopropyl-3-pyridinyl)-N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-(6-cyclopropyl-3-pyridinyl)-N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-(6-cyclopropyl-3-pyridinyl)-N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-fluorobenzamide is O=C(Nc1cccc(-c2nncn2C2CC2)n1)c1cc(-c2ccc(C3CC3)nc2)ccc1F.
What is the InChIKey of 5-(6-cyclopropyl-3-pyridinyl)-N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-fluorobenzamide?
The InChIKey is BORMTGVNZUGOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O/c26-20-10-6-16(17-7-11-21(27-13-17)15-4-5-15)12-19(20)25(33)30-23-3-1-2-22(29-23)24-31-28-14-32(24)18-8-9-18/h1-3,6-7,10-15,18H,4-5,8-9H2,(H,29,30,33).
What are the key properties of 5-(6-cyclopropyl-3-pyridinyl)-N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-fluorobenzamide?
5-(6-cyclopropyl-3-pyridinyl)-N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-fluorobenzamide has a molecular weight of 440.48 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-cyclopropyl-3-pyridinyl)-N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 58102973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).