N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[(6-pyrrolidin-1-yl-2-pyridinyl)oxy]benzamide

C26H27N7O2 — CID 135347749

IUPACN-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[(6-pyrrolidin-1-yl-2-pyridinyl)oxy]benzamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(Oc3cccc(N4CCCC4)n3)c2)n1
InChIInChI=1S/C26H27N7O2/c1-18(2)33-17-27-31-25(33)21-10-6-11-22(28-21)29-26(34)19-8-5-9-20(16-19)35-24-13-7-12-23(30-24)32-14-3-4-15-32/h5-13,16-18H,3-4,14-15H2,1-2H3,(H,28,29,34)
InChIKeyVUYOKPITBGUGGE-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.96
Rot. Bonds7

About N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[(6-pyrrolidin-1-yl-2-pyridinyl)oxy]benzamide

N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[(6-pyrrolidin-1-yl-2-pyridinyl)oxy]benzamide (PubChem CID 135347749) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[(6-pyrrolidin-1-yl-2-pyridinyl)oxy]benzamide.

Molecular Properties

Compound NameN-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[(6-pyrrolidin-1-yl-2-pyridinyl)oxy]benzamide
PubChem CID135347749
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC NameN-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[(6-pyrrolidin-1-yl-2-pyridinyl)oxy]benzamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(Oc3cccc(N4CCCC4)n3)c2)n1
InChIInChI=1S/C26H27N7O2/c1-18(2)33-17-27-31-25(33)21-10-6-11-22(28-21)29-26(34)19-8-5-9-20(16-19)35-24-13-7-12-23(30-24)32-14-3-4-15-32/h5-13,16-18H,3-4,14-15H2,1-2H3,(H,28,29,34)
InChIKeyVUYOKPITBGUGGE-UHFFFAOYSA-N
XLogP4.96
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[(6-pyrrolidin-1-yl-2-pyridinyl)oxy]benzamide?
The IUPAC name of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[(6-pyrrolidin-1-yl-2-pyridinyl)oxy]benzamide (CID 135347749) is N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[(6-pyrrolidin-1-yl-2-pyridinyl)oxy]benzamide.
What is the SMILES notation for N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[(6-pyrrolidin-1-yl-2-pyridinyl)oxy]benzamide?
The canonical SMILES for N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[(6-pyrrolidin-1-yl-2-pyridinyl)oxy]benzamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(Oc3cccc(N4CCCC4)n3)c2)n1.
What is the InChIKey of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[(6-pyrrolidin-1-yl-2-pyridinyl)oxy]benzamide?
The InChIKey is VUYOKPITBGUGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-18(2)33-17-27-31-25(33)21-10-6-11-22(28-21)29-26(34)19-8-5-9-20(16-19)35-24-13-7-12-23(30-24)32-14-3-4-15-32/h5-13,16-18H,3-4,14-15H2,1-2H3,(H,28,29,34).
What are the key properties of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[(6-pyrrolidin-1-yl-2-pyridinyl)oxy]benzamide?
N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[(6-pyrrolidin-1-yl-2-pyridinyl)oxy]benzamide has a molecular weight of 469.55 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[(6-pyrrolidin-1-yl-2-pyridinyl)oxy]benzamide is sourced from PubChem (CID 135347749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).