3-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide

C27H31N9O2 — CID 171067366

IUPAC3-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide
SMILESN#Cc1cc(CNCCC(=O)NCCCNc2cc(-n3cnnc3)cc3[nH]ncc23)ccc1OC1CCC1
InChIInChI=1S/C27H31N9O2/c28-14-20-11-19(5-6-26(20)38-22-3-1-4-22)15-29-10-7-27(37)31-9-2-8-30-24-12-21(36-17-33-34-18-36)13-25-23(24)16-32-35-25/h5-6,11-13,16-18,22,29-30H,1-4,7-10,15H2,(H,31,37)(H,32,35)
InChIKeyQYTUWGPHZINMGI-UHFFFAOYSA-N
MW513.61 g/mol
LogP3.04
Rot. Bonds13

About 3-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide

3-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide (PubChem CID 171067366) has the molecular formula C27H31N9O2 and a molecular weight of 513.61 g/mol. Its IUPAC name is 3-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide.

Molecular Properties

Compound Name3-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide
PubChem CID171067366
Molecular FormulaC27H31N9O2
Molecular Weight513.61 g/mol
Exact Mass513.26
IUPAC Name3-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide
SMILESN#Cc1cc(CNCCC(=O)NCCCNc2cc(-n3cnnc3)cc3[nH]ncc23)ccc1OC1CCC1
InChIInChI=1S/C27H31N9O2/c28-14-20-11-19(5-6-26(20)38-22-3-1-4-22)15-29-10-7-27(37)31-9-2-8-30-24-12-21(36-17-33-34-18-36)13-25-23(24)16-32-35-25/h5-6,11-13,16-18,22,29-30H,1-4,7-10,15H2,(H,31,37)(H,32,35)
InChIKeyQYTUWGPHZINMGI-UHFFFAOYSA-N
XLogP3.04
TPSA145.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 53.04
H-Bond Donors ≤ 54
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 3-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?
The IUPAC name of 3-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide (CID 171067366) is 3-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide.
What is the SMILES notation for 3-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?
The canonical SMILES for 3-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide is N#Cc1cc(CNCCC(=O)NCCCNc2cc(-n3cnnc3)cc3[nH]ncc23)ccc1OC1CCC1.
What is the InChIKey of 3-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?
The InChIKey is QYTUWGPHZINMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O2/c28-14-20-11-19(5-6-26(20)38-22-3-1-4-22)15-29-10-7-27(37)31-9-2-8-30-24-12-21(36-17-33-34-18-36)13-25-23(24)16-32-35-25/h5-6,11-13,16-18,22,29-30H,1-4,7-10,15H2,(H,31,37)(H,32,35).
What are the key properties of 3-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?
3-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide has a molecular weight of 513.61 g/mol, XLogP of 3.04, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide is sourced from PubChem (CID 171067366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).