N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-chloro-6-(1-pyridin-3-ylethylamino)pyridine-3-carboxamide

C24H23ClN8O2 — CID 154807491

IUPACN-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-chloro-6-(1-pyridin-3-ylethylamino)pyridine-3-carboxamide
SMILESCC(Nc1ncc(C(=O)Nc2ncn(CC(=O)NCc3ccccc3)n2)cc1Cl)c1cccnc1
InChIInChI=1S/C24H23ClN8O2/c1-16(18-8-5-9-26-12-18)30-22-20(25)10-19(13-28-22)23(35)31-24-29-15-33(32-24)14-21(34)27-11-17-6-3-2-4-7-17/h2-10,12-13,15-16H,11,14H2,1H3,(H,27,34)(H,28,30)(H,31,32,35)
InChIKeyLRQREZHYYAXARF-UHFFFAOYSA-N
MW490.96 g/mol
LogP3.46
Rot. Bonds9

About N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-chloro-6-(1-pyridin-3-ylethylamino)pyridine-3-carboxamide

N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-chloro-6-(1-pyridin-3-ylethylamino)pyridine-3-carboxamide (PubChem CID 154807491) has the molecular formula C24H23ClN8O2 and a molecular weight of 490.96 g/mol. Its IUPAC name is N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-chloro-6-(1-pyridin-3-ylethylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-chloro-6-(1-pyridin-3-ylethylamino)pyridine-3-carboxamide
PubChem CID154807491
Molecular FormulaC24H23ClN8O2
Molecular Weight490.96 g/mol
Exact Mass490.16
IUPAC NameN-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-chloro-6-(1-pyridin-3-ylethylamino)pyridine-3-carboxamide
SMILESCC(Nc1ncc(C(=O)Nc2ncn(CC(=O)NCc3ccccc3)n2)cc1Cl)c1cccnc1
InChIInChI=1S/C24H23ClN8O2/c1-16(18-8-5-9-26-12-18)30-22-20(25)10-19(13-28-22)23(35)31-24-29-15-33(32-24)14-21(34)27-11-17-6-3-2-4-7-17/h2-10,12-13,15-16H,11,14H2,1H3,(H,27,34)(H,28,30)(H,31,32,35)
InChIKeyLRQREZHYYAXARF-UHFFFAOYSA-N
XLogP3.46
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.96
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-chloro-6-(1-pyridin-3-ylethylamino)pyridine-3-carboxamide?
The IUPAC name of N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-chloro-6-(1-pyridin-3-ylethylamino)pyridine-3-carboxamide (CID 154807491) is N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-chloro-6-(1-pyridin-3-ylethylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-chloro-6-(1-pyridin-3-ylethylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-chloro-6-(1-pyridin-3-ylethylamino)pyridine-3-carboxamide is CC(Nc1ncc(C(=O)Nc2ncn(CC(=O)NCc3ccccc3)n2)cc1Cl)c1cccnc1.
What is the InChIKey of N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-chloro-6-(1-pyridin-3-ylethylamino)pyridine-3-carboxamide?
The InChIKey is LRQREZHYYAXARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN8O2/c1-16(18-8-5-9-26-12-18)30-22-20(25)10-19(13-28-22)23(35)31-24-29-15-33(32-24)14-21(34)27-11-17-6-3-2-4-7-17/h2-10,12-13,15-16H,11,14H2,1H3,(H,27,34)(H,28,30)(H,31,32,35).
What are the key properties of N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-chloro-6-(1-pyridin-3-ylethylamino)pyridine-3-carboxamide?
N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-chloro-6-(1-pyridin-3-ylethylamino)pyridine-3-carboxamide has a molecular weight of 490.96 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-chloro-6-(1-pyridin-3-ylethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 154807491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).