N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide

C26H23N9O3 — CID 134422759

IUPACN-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
SMILESO=C(Cn1cc2cc(NC(=O)c3cccc(-n4cnnc4)n3)ccc2n1)NCCNC(=O)c1ccccc1
InChIInChI=1S/C26H23N9O3/c36-24(27-11-12-28-25(37)18-5-2-1-3-6-18)15-35-14-19-13-20(9-10-21(19)33-35)31-26(38)22-7-4-8-23(32-22)34-16-29-30-17-34/h1-10,13-14,16-17H,11-12,15H2,(H,27,36)(H,28,37)(H,31,38)
InChIKeySEQNTRYSOFMPCH-UHFFFAOYSA-N
MW509.53 g/mol
LogP1.81
Rot. Bonds9

About N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide

N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide (PubChem CID 134422759) has the molecular formula C26H23N9O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
PubChem CID134422759
Molecular FormulaC26H23N9O3
Molecular Weight509.53 g/mol
Exact Mass509.19
IUPAC NameN-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
SMILESO=C(Cn1cc2cc(NC(=O)c3cccc(-n4cnnc4)n3)ccc2n1)NCCNC(=O)c1ccccc1
InChIInChI=1S/C26H23N9O3/c36-24(27-11-12-28-25(37)18-5-2-1-3-6-18)15-35-14-19-13-20(9-10-21(19)33-35)31-26(38)22-7-4-8-23(32-22)34-16-29-30-17-34/h1-10,13-14,16-17H,11-12,15H2,(H,27,36)(H,28,37)(H,31,38)
InChIKeySEQNTRYSOFMPCH-UHFFFAOYSA-N
XLogP1.81
TPSA148.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide (CID 134422759) is N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide is O=C(Cn1cc2cc(NC(=O)c3cccc(-n4cnnc4)n3)ccc2n1)NCCNC(=O)c1ccccc1.
What is the InChIKey of N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide?
The InChIKey is SEQNTRYSOFMPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N9O3/c36-24(27-11-12-28-25(37)18-5-2-1-3-6-18)15-35-14-19-13-20(9-10-21(19)33-35)31-26(38)22-7-4-8-23(32-22)34-16-29-30-17-34/h1-10,13-14,16-17H,11-12,15H2,(H,27,36)(H,28,37)(H,31,38).
What are the key properties of N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide?
N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide has a molecular weight of 509.53 g/mol, XLogP of 1.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 134422759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).