3-pyridin-3-yl-N-[6-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyldisulfanyl]hexyl]-1H-pyrazole-5-carboxamide

C30H38N8O2S2 — CID 127025211

IUPAC3-pyridin-3-yl-N-[6-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyldisulfanyl]hexyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCCCCSSCCCCCCNC(=O)c1cc(-c2cccnc2)n[nH]1)c1cc(-c2cccnc2)n[nH]1
InChIInChI=1S/C30H38N8O2S2/c39-29(27-19-25(35-37-27)23-11-9-13-31-21-23)33-15-5-1-3-7-17-41-42-18-8-4-2-6-16-34-30(40)28-20-26(36-38-28)24-12-10-14-32-22-24/h9-14,19-22H,1-8,15-18H2,(H,33,39)(H,34,40)(H,35,37)(H,36,38)
InChIKeyOCJGLIHOKHKEKS-UHFFFAOYSA-N
MW606.82 g/mol
LogP5.92
Rot. Bonds19

About 3-pyridin-3-yl-N-[6-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyldisulfanyl]hexyl]-1H-pyrazole-5-carboxamide

3-pyridin-3-yl-N-[6-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyldisulfanyl]hexyl]-1H-pyrazole-5-carboxamide (PubChem CID 127025211) has the molecular formula C30H38N8O2S2 and a molecular weight of 606.82 g/mol. Its IUPAC name is 3-pyridin-3-yl-N-[6-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyldisulfanyl]hexyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-pyridin-3-yl-N-[6-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyldisulfanyl]hexyl]-1H-pyrazole-5-carboxamide
PubChem CID127025211
Molecular FormulaC30H38N8O2S2
Molecular Weight606.82 g/mol
Exact Mass606.26
IUPAC Name3-pyridin-3-yl-N-[6-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyldisulfanyl]hexyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCCCCSSCCCCCCNC(=O)c1cc(-c2cccnc2)n[nH]1)c1cc(-c2cccnc2)n[nH]1
InChIInChI=1S/C30H38N8O2S2/c39-29(27-19-25(35-37-27)23-11-9-13-31-21-23)33-15-5-1-3-7-17-41-42-18-8-4-2-6-16-34-30(40)28-20-26(36-38-28)24-12-10-14-32-22-24/h9-14,19-22H,1-8,15-18H2,(H,33,39)(H,34,40)(H,35,37)(H,36,38)
InChIKeyOCJGLIHOKHKEKS-UHFFFAOYSA-N
XLogP5.92
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.82
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-N-[6-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyldisulfanyl]hexyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-pyridin-3-yl-N-[6-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyldisulfanyl]hexyl]-1H-pyrazole-5-carboxamide (CID 127025211) is 3-pyridin-3-yl-N-[6-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyldisulfanyl]hexyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-pyridin-3-yl-N-[6-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyldisulfanyl]hexyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-pyridin-3-yl-N-[6-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyldisulfanyl]hexyl]-1H-pyrazole-5-carboxamide is O=C(NCCCCCCSSCCCCCCNC(=O)c1cc(-c2cccnc2)n[nH]1)c1cc(-c2cccnc2)n[nH]1.
What is the InChIKey of 3-pyridin-3-yl-N-[6-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyldisulfanyl]hexyl]-1H-pyrazole-5-carboxamide?
The InChIKey is OCJGLIHOKHKEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O2S2/c39-29(27-19-25(35-37-27)23-11-9-13-31-21-23)33-15-5-1-3-7-17-41-42-18-8-4-2-6-16-34-30(40)28-20-26(36-38-28)24-12-10-14-32-22-24/h9-14,19-22H,1-8,15-18H2,(H,33,39)(H,34,40)(H,35,37)(H,36,38).
What are the key properties of 3-pyridin-3-yl-N-[6-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyldisulfanyl]hexyl]-1H-pyrazole-5-carboxamide?
3-pyridin-3-yl-N-[6-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyldisulfanyl]hexyl]-1H-pyrazole-5-carboxamide has a molecular weight of 606.82 g/mol, XLogP of 5.92, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-N-[6-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyldisulfanyl]hexyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 127025211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).