6-(3,3-difluoroazetidin-1-yl)-N-[1-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine

C28H29F2N7 — CID 144929264

About 6-(3,3-difluoroazetidin-1-yl)-N-[1-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine

6-(3,3-difluoroazetidin-1-yl)-N-[1-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine (PubChem CID 144929264) has the molecular formula C28H29F2N7 and a molecular weight of 501.59 g/mol. Its IUPAC name is 6-(3,3-difluoroazetidin-1-yl)-N-[1-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine.

Molecular Properties

• Compound Name: 6-(3,3-difluoroazetidin-1-yl)-N-[1-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine
• PubChem CID: 144929264
• Molecular Formula: C28H29F2N7
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.25
• IUPAC Name: 6-(3,3-difluoroazetidin-1-yl)-N-[1-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine
• SMILES: C=C(Nc1ccc(N2CC(F)(F)C2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
• InChI: InChI=1S/C28H29F2N7/c1-19(33-23-6-8-26(32-15-23)37-17-28(29,30)18-37)27-24-12-21(5-7-25(24)34-35-27)22-11-20(13-31-14-22)16-36-9-3-2-4-10-36/h5-8,11-15,33H,1-4,9-10,16-18H2,(H,34,35)
• InChIKey: DQZZUZINRRVHDL-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 72.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluoroazetidin-1-yl)-N-[1-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine?

The IUPAC name of 6-(3,3-difluoroazetidin-1-yl)-N-[1-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine (CID 144929264) is 6-(3,3-difluoroazetidin-1-yl)-N-[1-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine.

What is the SMILES notation for 6-(3,3-difluoroazetidin-1-yl)-N-[1-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine?

The canonical SMILES for 6-(3,3-difluoroazetidin-1-yl)-N-[1-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine is C=C(Nc1ccc(N2CC(F)(F)C2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12.

What is the InChIKey of 6-(3,3-difluoroazetidin-1-yl)-N-[1-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine?

The InChIKey is DQZZUZINRRVHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7/c1-19(33-23-6-8-26(32-15-23)37-17-28(29,30)18-37)27-24-12-21(5-7-25(24)34-35-27)22-11-20(13-31-14-22)16-36-9-3-2-4-10-36/h5-8,11-15,33H,1-4,9-10,16-18H2,(H,34,35).

What are the key properties of 6-(3,3-difluoroazetidin-1-yl)-N-[1-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine?

6-(3,3-difluoroazetidin-1-yl)-N-[1-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine has a molecular weight of 501.59 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,3-difluoroazetidin-1-yl)-N-[1-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine is sourced from PubChem (CID 144929264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).