4-[[2-[6-[3-[[2-(3-cyanophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]cyclopropyl]methoxy]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide

C34H27N11O4 — CID 129301407

IUPAC4-[[2-[6-[3-[[2-(3-cyanophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]cyclopropyl]methoxy]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide
SMILESN#Cc1cccc(OCC(=O)Nc2n[nH]c(-c3cccc(C4CC4COc4ccc(C(=O)Nc5n[nH]c(-c6ccccn6)n5)cc4)n3)n2)c1
InChIInChI=1S/C34H27N11O4/c35-17-20-5-3-6-24(15-20)49-19-29(46)38-33-40-31(43-44-33)28-9-4-8-26(37-28)25-16-22(25)18-48-23-12-10-21(11-13-23)32(47)41-34-39-30(42-45-34)27-7-1-2-14-36-27/h1-15,22,25H,16,18-19H2,(H2,38,40,43,44,46)(H2,39,41,42,45,47)
InChIKeyFNYKQUODBCGVND-UHFFFAOYSA-N
MW653.66 g/mol
LogP4.37
Rot. Bonds12

About 4-[[2-[6-[3-[[2-(3-cyanophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]cyclopropyl]methoxy]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide

4-[[2-[6-[3-[[2-(3-cyanophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]cyclopropyl]methoxy]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide (PubChem CID 129301407) has the molecular formula C34H27N11O4 and a molecular weight of 653.66 g/mol. Its IUPAC name is 4-[[2-[6-[3-[[2-(3-cyanophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]cyclopropyl]methoxy]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound Name4-[[2-[6-[3-[[2-(3-cyanophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]cyclopropyl]methoxy]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide
PubChem CID129301407
Molecular FormulaC34H27N11O4
Molecular Weight653.66 g/mol
Exact Mass653.22
IUPAC Name4-[[2-[6-[3-[[2-(3-cyanophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]cyclopropyl]methoxy]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide
SMILESN#Cc1cccc(OCC(=O)Nc2n[nH]c(-c3cccc(C4CC4COc4ccc(C(=O)Nc5n[nH]c(-c6ccccn6)n5)cc4)n3)n2)c1
InChIInChI=1S/C34H27N11O4/c35-17-20-5-3-6-24(15-20)49-19-29(46)38-33-40-31(43-44-33)28-9-4-8-26(37-28)25-16-22(25)18-48-23-12-10-21(11-13-23)32(47)41-34-39-30(42-45-34)27-7-1-2-14-36-27/h1-15,22,25H,16,18-19H2,(H2,38,40,43,44,46)(H2,39,41,42,45,47)
InChIKeyFNYKQUODBCGVND-UHFFFAOYSA-N
XLogP4.37
TPSA209.37 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.66
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 4-[[2-[6-[3-[[2-(3-cyanophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]cyclopropyl]methoxy]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[6-[3-[[2-(3-cyanophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]cyclopropyl]methoxy]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of 4-[[2-[6-[3-[[2-(3-cyanophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]cyclopropyl]methoxy]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide (CID 129301407) is 4-[[2-[6-[3-[[2-(3-cyanophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]cyclopropyl]methoxy]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for 4-[[2-[6-[3-[[2-(3-cyanophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]cyclopropyl]methoxy]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for 4-[[2-[6-[3-[[2-(3-cyanophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]cyclopropyl]methoxy]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide is N#Cc1cccc(OCC(=O)Nc2n[nH]c(-c3cccc(C4CC4COc4ccc(C(=O)Nc5n[nH]c(-c6ccccn6)n5)cc4)n3)n2)c1.
What is the InChIKey of 4-[[2-[6-[3-[[2-(3-cyanophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]cyclopropyl]methoxy]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide?
The InChIKey is FNYKQUODBCGVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N11O4/c35-17-20-5-3-6-24(15-20)49-19-29(46)38-33-40-31(43-44-33)28-9-4-8-26(37-28)25-16-22(25)18-48-23-12-10-21(11-13-23)32(47)41-34-39-30(42-45-34)27-7-1-2-14-36-27/h1-15,22,25H,16,18-19H2,(H2,38,40,43,44,46)(H2,39,41,42,45,47).
What are the key properties of 4-[[2-[6-[3-[[2-(3-cyanophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]cyclopropyl]methoxy]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide?
4-[[2-[6-[3-[[2-(3-cyanophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]cyclopropyl]methoxy]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide has a molecular weight of 653.66 g/mol, XLogP of 4.37, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[6-[3-[[2-(3-cyanophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]cyclopropyl]methoxy]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 129301407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).