3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine

C32H45F2N5 — CID 144928879

About 3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine

3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine (PubChem CID 144928879) has the molecular formula C32H45F2N5 and a molecular weight of 537.74 g/mol. Its IUPAC name is 3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine
• PubChem CID: 144928879
• Molecular Formula: C32H45F2N5
• Molecular Weight: 537.74 g/mol
• Exact Mass: 537.36
• IUPAC Name: 3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine
• SMILES: C=C(NC(CC)CCN(C)CC(C)(C)C)c1n[nH]c2ccc(-c3cc(CN4CCCCC4)cc(F)c3F)cc12
• InChI: InChI=1S/C32H45F2N5/c1-7-25(13-16-38(6)21-32(3,4)5)35-22(2)31-27-19-24(11-12-29(27)36-37-31)26-17-23(18-28(33)30(26)34)20-39-14-9-8-10-15-39/h11-12,17-19,25,35H,2,7-10,13-16,20-21H2,1,3-6H3,(H,36,37)
• InChIKey: IINDSRWFBGBBHG-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 47.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.74
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine?

The IUPAC name of 3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine (CID 144928879) is 3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine.

What is the SMILES notation for 3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine?

The canonical SMILES for 3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine is C=C(NC(CC)CCN(C)CC(C)(C)C)c1n[nH]c2ccc(-c3cc(CN4CCCCC4)cc(F)c3F)cc12.

What is the InChIKey of 3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine?

The InChIKey is IINDSRWFBGBBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45F2N5/c1-7-25(13-16-38(6)21-32(3,4)5)35-22(2)31-27-19-24(11-12-29(27)36-37-31)26-17-23(18-28(33)30(26)34)20-39-14-9-8-10-15-39/h11-12,17-19,25,35H,2,7-10,13-16,20-21H2,1,3-6H3,(H,36,37).

What are the key properties of 3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine?

3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine has a molecular weight of 537.74 g/mol, XLogP of 7.20, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine is sourced from PubChem (CID 144928879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).