5-(3,3-difluoropiperidin-4-yl)-N-[3-methyl-4-[[1-methyl-2-(2-methylprop-1-enylimino)-4-pyridinyl]oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C28H31F2N7O — CID 170967038

About 5-(3,3-difluoropiperidin-4-yl)-N-[3-methyl-4-[[1-methyl-2-(2-methylprop-1-enylimino)-4-pyridinyl]oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-(3,3-difluoropiperidin-4-yl)-N-[3-methyl-4-[[1-methyl-2-(2-methylprop-1-enylimino)-4-pyridinyl]oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 170967038) has the molecular formula C28H31F2N7O and a molecular weight of 519.60 g/mol. Its IUPAC name is 5-(3,3-difluoropiperidin-4-yl)-N-[3-methyl-4-[[1-methyl-2-(2-methylprop-1-enylimino)-4-pyridinyl]oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: 5-(3,3-difluoropiperidin-4-yl)-N-[3-methyl-4-[[1-methyl-2-(2-methylprop-1-enylimino)-4-pyridinyl]oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 170967038
• Molecular Formula: C28H31F2N7O
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.26
• IUPAC Name: 5-(3,3-difluoropiperidin-4-yl)-N-[3-methyl-4-[[1-methyl-2-(2-methylprop-1-enylimino)-4-pyridinyl]oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: CC(C)=C/N=c1\cc(Oc2ccc(Nc3ncnn4ccc(C5CCNCC5(F)F)c34)cc2C)ccn1C
• InChI: InChI=1S/C28H31F2N7O/c1-18(2)15-32-25-14-21(8-11-36(25)4)38-24-6-5-20(13-19(24)3)35-27-26-22(9-12-37(26)34-17-33-27)23-7-10-31-16-28(23,29)30/h5-6,8-9,11-15,17,23,31H,7,10,16H2,1-4H3,(H,33,34,35)/b32-25+
• InChIKey: DMBCNCJQVVPJTC-WGPBWIAQSA-N
• XLogP: 5.45
• TPSA: 80.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluoropiperidin-4-yl)-N-[3-methyl-4-[[1-methyl-2-(2-methylprop-1-enylimino)-4-pyridinyl]oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of 5-(3,3-difluoropiperidin-4-yl)-N-[3-methyl-4-[[1-methyl-2-(2-methylprop-1-enylimino)-4-pyridinyl]oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 170967038) is 5-(3,3-difluoropiperidin-4-yl)-N-[3-methyl-4-[[1-methyl-2-(2-methylprop-1-enylimino)-4-pyridinyl]oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for 5-(3,3-difluoropiperidin-4-yl)-N-[3-methyl-4-[[1-methyl-2-(2-methylprop-1-enylimino)-4-pyridinyl]oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for 5-(3,3-difluoropiperidin-4-yl)-N-[3-methyl-4-[[1-methyl-2-(2-methylprop-1-enylimino)-4-pyridinyl]oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC(C)=C/N=c1\cc(Oc2ccc(Nc3ncnn4ccc(C5CCNCC5(F)F)c34)cc2C)ccn1C.

What is the InChIKey of 5-(3,3-difluoropiperidin-4-yl)-N-[3-methyl-4-[[1-methyl-2-(2-methylprop-1-enylimino)-4-pyridinyl]oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is DMBCNCJQVVPJTC-WGPBWIAQSA-N. The full InChI is InChI=1S/C28H31F2N7O/c1-18(2)15-32-25-14-21(8-11-36(25)4)38-24-6-5-20(13-19(24)3)35-27-26-22(9-12-37(26)34-17-33-27)23-7-10-31-16-28(23,29)30/h5-6,8-9,11-15,17,23,31H,7,10,16H2,1-4H3,(H,33,34,35)/b32-25+.

What are the key properties of 5-(3,3-difluoropiperidin-4-yl)-N-[3-methyl-4-[[1-methyl-2-(2-methylprop-1-enylimino)-4-pyridinyl]oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

5-(3,3-difluoropiperidin-4-yl)-N-[3-methyl-4-[[1-methyl-2-(2-methylprop-1-enylimino)-4-pyridinyl]oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 519.60 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-difluoropiperidin-4-yl)-N-[3-methyl-4-[[1-methyl-2-(2-methylprop-1-enylimino)-4-pyridinyl]oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 170967038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).