3,5-difluoro-N-[1-[5-[3-fluoro-2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyridin-2-amine

C27H26F3N5 — CID 144928999

About 3,5-difluoro-N-[1-[5-[3-fluoro-2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyridin-2-amine

3,5-difluoro-N-[1-[5-[3-fluoro-2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyridin-2-amine (PubChem CID 144928999) has the molecular formula C27H26F3N5 and a molecular weight of 477.53 g/mol. Its IUPAC name is 3,5-difluoro-N-[1-[5-[3-fluoro-2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3,5-difluoro-N-[1-[5-[3-fluoro-2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyridin-2-amine
• PubChem CID: 144928999
• Molecular Formula: C27H26F3N5
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.21
• IUPAC Name: 3,5-difluoro-N-[1-[5-[3-fluoro-2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyridin-2-amine
• SMILES: C=C(Nc1ncc(F)cc1F)c1n[nH]c2ccc(-c3cc(CN4CCCCC4)cc(F)c3C)cc12
• InChI: InChI=1S/C27H26F3N5/c1-16-21(10-18(11-23(16)29)15-35-8-4-3-5-9-35)19-6-7-25-22(12-19)26(34-33-25)17(2)32-27-24(30)13-20(28)14-31-27/h6-7,10-14H,2-5,8-9,15H2,1H3,(H,31,32)(H,33,34)
• InChIKey: AGWFENXVUQGUAH-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[1-[5-[3-fluoro-2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyridin-2-amine?

The IUPAC name of 3,5-difluoro-N-[1-[5-[3-fluoro-2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyridin-2-amine (CID 144928999) is 3,5-difluoro-N-[1-[5-[3-fluoro-2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyridin-2-amine.

What is the SMILES notation for 3,5-difluoro-N-[1-[5-[3-fluoro-2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyridin-2-amine?

The canonical SMILES for 3,5-difluoro-N-[1-[5-[3-fluoro-2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyridin-2-amine is C=C(Nc1ncc(F)cc1F)c1n[nH]c2ccc(-c3cc(CN4CCCCC4)cc(F)c3C)cc12.

What is the InChIKey of 3,5-difluoro-N-[1-[5-[3-fluoro-2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyridin-2-amine?

The InChIKey is AGWFENXVUQGUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5/c1-16-21(10-18(11-23(16)29)15-35-8-4-3-5-9-35)19-6-7-25-22(12-19)26(34-33-25)17(2)32-27-24(30)13-20(28)14-31-27/h6-7,10-14H,2-5,8-9,15H2,1H3,(H,31,32)(H,33,34).

What are the key properties of 3,5-difluoro-N-[1-[5-[3-fluoro-2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyridin-2-amine?

3,5-difluoro-N-[1-[5-[3-fluoro-2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyridin-2-amine has a molecular weight of 477.53 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-N-[1-[5-[3-fluoro-2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyridin-2-amine is sourced from PubChem (CID 144928999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).