1-[6-[2-[3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]pyrazin-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperidine-3-carboxamide

C35H33N13O3 — CID 129300945

IUPAC1-[6-[2-[3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]pyrazin-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperidine-3-carboxamide
SMILESO=C(COc1ccc2c(c1)CCC2)Nc1n[nH]c(-c2ncccc2-c2cncc(N3CCCC(C(=O)Nc4n[nH]c(-c5ccccn5)n4)C3)n2)n1
InChIInChI=1S/C35H33N13O3/c49-29(20-51-24-12-11-21-6-3-7-22(21)16-24)40-34-42-32(45-46-34)30-25(9-4-14-38-30)27-17-36-18-28(39-27)48-15-5-8-23(19-48)33(50)43-35-41-31(44-47-35)26-10-1-2-13-37-26/h1-2,4,9-14,16-18,23H,3,5-8,15,19-20H2,(H2,40,42,45,46,49)(H2,41,43,44,47,50)
InChIKeyQFEUVONVZFIKGJ-UHFFFAOYSA-N
MW683.74 g/mol
LogP3.87
Rot. Bonds10

About 1-[6-[2-[3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]pyrazin-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperidine-3-carboxamide

1-[6-[2-[3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]pyrazin-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperidine-3-carboxamide (PubChem CID 129300945) has the molecular formula C35H33N13O3 and a molecular weight of 683.74 g/mol. Its IUPAC name is 1-[6-[2-[3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]pyrazin-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-[2-[3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]pyrazin-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperidine-3-carboxamide
PubChem CID129300945
Molecular FormulaC35H33N13O3
Molecular Weight683.74 g/mol
Exact Mass683.28
IUPAC Name1-[6-[2-[3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]pyrazin-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperidine-3-carboxamide
SMILESO=C(COc1ccc2c(c1)CCC2)Nc1n[nH]c(-c2ncccc2-c2cncc(N3CCCC(C(=O)Nc4n[nH]c(-c5ccccn5)n4)C3)n2)n1
InChIInChI=1S/C35H33N13O3/c49-29(20-51-24-12-11-21-6-3-7-22(21)16-24)40-34-42-32(45-46-34)30-25(9-4-14-38-30)27-17-36-18-28(39-27)48-15-5-8-23(19-48)33(50)43-35-41-31(44-47-35)26-10-1-2-13-37-26/h1-2,4,9-14,16-18,23H,3,5-8,15,19-20H2,(H2,40,42,45,46,49)(H2,41,43,44,47,50)
InChIKeyQFEUVONVZFIKGJ-UHFFFAOYSA-N
XLogP3.87
TPSA205.37 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.74
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-[6-[2-[3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]pyrazin-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]pyrazin-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperidine-3-carboxamide?
The IUPAC name of 1-[6-[2-[3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]pyrazin-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperidine-3-carboxamide (CID 129300945) is 1-[6-[2-[3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]pyrazin-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[6-[2-[3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]pyrazin-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperidine-3-carboxamide?
The canonical SMILES for 1-[6-[2-[3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]pyrazin-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperidine-3-carboxamide is O=C(COc1ccc2c(c1)CCC2)Nc1n[nH]c(-c2ncccc2-c2cncc(N3CCCC(C(=O)Nc4n[nH]c(-c5ccccn5)n4)C3)n2)n1.
What is the InChIKey of 1-[6-[2-[3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]pyrazin-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperidine-3-carboxamide?
The InChIKey is QFEUVONVZFIKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N13O3/c49-29(20-51-24-12-11-21-6-3-7-22(21)16-24)40-34-42-32(45-46-34)30-25(9-4-14-38-30)27-17-36-18-28(39-27)48-15-5-8-23(19-48)33(50)43-35-41-31(44-47-35)26-10-1-2-13-37-26/h1-2,4,9-14,16-18,23H,3,5-8,15,19-20H2,(H2,40,42,45,46,49)(H2,41,43,44,47,50).
What are the key properties of 1-[6-[2-[3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]pyrazin-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperidine-3-carboxamide?
1-[6-[2-[3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]pyrazin-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperidine-3-carboxamide has a molecular weight of 683.74 g/mol, XLogP of 3.87, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]pyrazin-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 129300945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).