1-[6-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone;1-[3-[2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-dihydropyrrol-1-yl]ethanone

C48H49F6N11O2 — CID 170346946

About 1-[6-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone;1-[3-[2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-dihydropyrrol-1-yl]ethanone

1-[6-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone;1-[3-[2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-dihydropyrrol-1-yl]ethanone (PubChem CID 170346946) has the molecular formula C48H49F6N11O2 and a molecular weight of 925.98 g/mol. Its IUPAC name is 1-[6-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone;1-[3-[2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-dihydropyrrol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone;1-[3-[2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-dihydropyrrol-1-yl]ethanone
• PubChem CID: 170346946
• Molecular Formula: C48H49F6N11O2
• Molecular Weight: 925.98 g/mol
• Exact Mass: 925.40
• IUPAC Name: 1-[6-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone;1-[3-[2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-dihydropyrrol-1-yl]ethanone
• SMILES: CC(=O)N1CC2(C1)CN(c1cnc3nc(C)nc(NC(C)c4cccc(C(F)F)c4F)c3c1)C2.CC(=O)N1CC=C(c2cnc3nc(C)nc(NC(C)c4cccc(C(F)(F)F)c4C)c3c2)C1
• InChI: InChI=1S/C24H25F3N6O.C24H24F3N5O/c1-13(17-5-4-6-18(20(17)25)21(26)27)29-23-19-7-16(8-28-22(19)30-14(2)31-23)33-11-24(12-33)9-32(10-24)15(3)34;1-13-19(6-5-7-21(13)24(25,26)27)14(2)29-23-20-10-18(11-28-22(20)30-15(3)31-23)17-8-9-32(12-17)16(4)33/h4-8,13,21H,9-12H2,1-3H3,(H,28,29,30,31);5-8,10-11,14H,9,12H2,1-4H3,(H,28,29,30,31)
• InChIKey: YPFCVZFBVYGCKT-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 145.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.98
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone;1-[3-[2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-dihydropyrrol-1-yl]ethanone?

The IUPAC name of 1-[6-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone;1-[3-[2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-dihydropyrrol-1-yl]ethanone (CID 170346946) is 1-[6-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone;1-[3-[2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-dihydropyrrol-1-yl]ethanone.

What is the SMILES notation for 1-[6-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone;1-[3-[2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-dihydropyrrol-1-yl]ethanone?

The canonical SMILES for 1-[6-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone;1-[3-[2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-dihydropyrrol-1-yl]ethanone is CC(=O)N1CC2(C1)CN(c1cnc3nc(C)nc(NC(C)c4cccc(C(F)F)c4F)c3c1)C2.CC(=O)N1CC=C(c2cnc3nc(C)nc(NC(C)c4cccc(C(F)(F)F)c4C)c3c2)C1.

What is the InChIKey of 1-[6-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone;1-[3-[2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-dihydropyrrol-1-yl]ethanone?

The InChIKey is YPFCVZFBVYGCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O.C24H24F3N5O/c1-13(17-5-4-6-18(20(17)25)21(26)27)29-23-19-7-16(8-28-22(19)30-14(2)31-23)33-11-24(12-33)9-32(10-24)15(3)34;1-13-19(6-5-7-21(13)24(25,26)27)14(2)29-23-20-10-18(11-28-22(20)30-15(3)31-23)17-8-9-32(12-17)16(4)33/h4-8,13,21H,9-12H2,1-3H3,(H,28,29,30,31);5-8,10-11,14H,9,12H2,1-4H3,(H,28,29,30,31).

What are the key properties of 1-[6-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone;1-[3-[2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-dihydropyrrol-1-yl]ethanone?

1-[6-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone;1-[3-[2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-dihydropyrrol-1-yl]ethanone has a molecular weight of 925.98 g/mol, XLogP of 9.33, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone;1-[3-[2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-dihydropyrrol-1-yl]ethanone is sourced from PubChem (CID 170346946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).