N-(cyclobutylmethyl)-1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenamine;ethane

C28H36F2N4 — CID 144928975

About N-(cyclobutylmethyl)-1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenamine;ethane

N-(cyclobutylmethyl)-1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenamine;ethane (PubChem CID 144928975) has the molecular formula C28H36F2N4 and a molecular weight of 466.62 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenamine;ethane.

Molecular Properties

• Compound Name: N-(cyclobutylmethyl)-1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenamine;ethane
• PubChem CID: 144928975
• Molecular Formula: C28H36F2N4
• Molecular Weight: 466.62 g/mol
• Exact Mass: 466.29
• IUPAC Name: N-(cyclobutylmethyl)-1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenamine;ethane
• SMILES: C=C(NCC1CCC1)c1n[nH]c2ccc(-c3cc(CN4CCCCC4)cc(F)c3F)cc12.CC
• InChI: InChI=1S/C26H30F2N4.C2H6/c1-17(29-15-18-6-5-7-18)26-22-14-20(8-9-24(22)30-31-26)21-12-19(13-23(27)25(21)28)16-32-10-3-2-4-11-32;1-2/h8-9,12-14,18,29H,1-7,10-11,15-16H2,(H,30,31);1-2H3
• InChIKey: MXHZYARUYBQREF-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 43.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.62
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenamine;ethane?

The IUPAC name of N-(cyclobutylmethyl)-1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenamine;ethane (CID 144928975) is N-(cyclobutylmethyl)-1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenamine;ethane.

What is the SMILES notation for N-(cyclobutylmethyl)-1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenamine;ethane?

The canonical SMILES for N-(cyclobutylmethyl)-1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenamine;ethane is C=C(NCC1CCC1)c1n[nH]c2ccc(-c3cc(CN4CCCCC4)cc(F)c3F)cc12.CC.

What is the InChIKey of N-(cyclobutylmethyl)-1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenamine;ethane?

The InChIKey is MXHZYARUYBQREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4.C2H6/c1-17(29-15-18-6-5-7-18)26-22-14-20(8-9-24(22)30-31-26)21-12-19(13-23(27)25(21)28)16-32-10-3-2-4-11-32;1-2/h8-9,12-14,18,29H,1-7,10-11,15-16H2,(H,30,31);1-2H3.

What are the key properties of N-(cyclobutylmethyl)-1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenamine;ethane?

N-(cyclobutylmethyl)-1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenamine;ethane has a molecular weight of 466.62 g/mol, XLogP of 6.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclobutylmethyl)-1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenamine;ethane is sourced from PubChem (CID 144928975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).