1-[3-chloro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile

C26H29ClN8O — CID 171066772

About 1-[3-chloro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile

1-[3-chloro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 171066772) has the molecular formula C26H29ClN8O and a molecular weight of 505.03 g/mol. Its IUPAC name is 1-[3-chloro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-chloro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile
• PubChem CID: 171066772
• Molecular Formula: C26H29ClN8O
• Molecular Weight: 505.03 g/mol
• Exact Mass: 504.22
• IUPAC Name: 1-[3-chloro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile
• SMILES: N#CC1(c2cc(Cl)cc(CNCCCCOCCNc3cc(-n4cnnc4)cc4[nH]ncc34)c2)CC1
• InChI: InChI=1S/C26H29ClN8O/c27-21-10-19(9-20(11-21)26(16-28)3-4-26)14-29-5-1-2-7-36-8-6-30-24-12-22(35-17-32-33-18-35)13-25-23(24)15-31-34-25/h9-13,15,17-18,29-30H,1-8,14H2,(H,31,34)
• InChIKey: RQNWDUVPQSDCRZ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 116.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.03
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[3-chloro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile (CID 171066772) is 1-[3-chloro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[3-chloro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[3-chloro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile is N#CC1(c2cc(Cl)cc(CNCCCCOCCNc3cc(-n4cnnc4)cc4[nH]ncc34)c2)CC1.

What is the InChIKey of 1-[3-chloro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile?

The InChIKey is RQNWDUVPQSDCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN8O/c27-21-10-19(9-20(11-21)26(16-28)3-4-26)14-29-5-1-2-7-36-8-6-30-24-12-22(35-17-32-33-18-35)13-25-23(24)15-31-34-25/h9-13,15,17-18,29-30H,1-8,14H2,(H,31,34).

What are the key properties of 1-[3-chloro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile?

1-[3-chloro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 505.03 g/mol, XLogP of 4.35, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 171066772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).