5-(4-cyanoanilino)-3-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide

C25H26N8O3 — CID 118114478

IUPAC5-(4-cyanoanilino)-3-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide
SMILESCCOc1ccc(C(=O)N[C@@H]2CCCN(c3nnc(C(N)=O)c(Nc4ccc(C#N)cc4)n3)C2)cc1
InChIInChI=1S/C25H26N8O3/c1-2-36-20-11-7-17(8-12-20)24(35)29-19-4-3-13-33(15-19)25-30-23(21(22(27)34)31-32-25)28-18-9-5-16(14-26)6-10-18/h5-12,19H,2-4,13,15H2,1H3,(H2,27,34)(H,29,35)(H,28,30,32)/t19-/m1/s1
InChIKeyQJJKVLVORKVJQI-LJQANCHMSA-N
MW486.54 g/mol
LogP2.38
Rot. Bonds8

About 5-(4-cyanoanilino)-3-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide

5-(4-cyanoanilino)-3-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide (PubChem CID 118114478) has the molecular formula C25H26N8O3 and a molecular weight of 486.54 g/mol. Its IUPAC name is 5-(4-cyanoanilino)-3-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name5-(4-cyanoanilino)-3-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide
PubChem CID118114478
Molecular FormulaC25H26N8O3
Molecular Weight486.54 g/mol
Exact Mass486.21
IUPAC Name5-(4-cyanoanilino)-3-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide
SMILESCCOc1ccc(C(=O)N[C@@H]2CCCN(c3nnc(C(N)=O)c(Nc4ccc(C#N)cc4)n3)C2)cc1
InChIInChI=1S/C25H26N8O3/c1-2-36-20-11-7-17(8-12-20)24(35)29-19-4-3-13-33(15-19)25-30-23(21(22(27)34)31-32-25)28-18-9-5-16(14-26)6-10-18/h5-12,19H,2-4,13,15H2,1H3,(H2,27,34)(H,29,35)(H,28,30,32)/t19-/m1/s1
InChIKeyQJJKVLVORKVJQI-LJQANCHMSA-N
XLogP2.38
TPSA159.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanoanilino)-3-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 5-(4-cyanoanilino)-3-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide (CID 118114478) is 5-(4-cyanoanilino)-3-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 5-(4-cyanoanilino)-3-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 5-(4-cyanoanilino)-3-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide is CCOc1ccc(C(=O)N[C@@H]2CCCN(c3nnc(C(N)=O)c(Nc4ccc(C#N)cc4)n3)C2)cc1.
What is the InChIKey of 5-(4-cyanoanilino)-3-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide?
The InChIKey is QJJKVLVORKVJQI-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26N8O3/c1-2-36-20-11-7-17(8-12-20)24(35)29-19-4-3-13-33(15-19)25-30-23(21(22(27)34)31-32-25)28-18-9-5-16(14-26)6-10-18/h5-12,19H,2-4,13,15H2,1H3,(H2,27,34)(H,29,35)(H,28,30,32)/t19-/m1/s1.
What are the key properties of 5-(4-cyanoanilino)-3-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide?
5-(4-cyanoanilino)-3-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide has a molecular weight of 486.54 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanoanilino)-3-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 118114478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).