3-[[7-chloro-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3S)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one

C25H23ClF3N9O3 — CID 164559321

About 3-[[7-chloro-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3S)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one

3-[[7-chloro-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3S)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 164559321) has the molecular formula C25H23ClF3N9O3 and a molecular weight of 589.97 g/mol. Its IUPAC name is 3-[[7-chloro-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3S)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 3-[[7-chloro-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3S)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one
• PubChem CID: 164559321
• Molecular Formula: C25H23ClF3N9O3
• Molecular Weight: 589.97 g/mol
• Exact Mass: 589.16
• IUPAC Name: 3-[[7-chloro-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3S)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one
• SMILES: CNc1cn2ncc(Oc3cnc4nc(Nc5cc(C(F)(F)F)cn([C@H]6CCCOC6)c5=O)n(C)c4c3Cl)c2cn1
• InChI: InChI=1S/C25H23ClF3N9O3/c1-30-19-11-38-16(7-31-19)17(9-33-38)41-18-8-32-22-21(20(18)26)36(2)24(35-22)34-15-6-13(25(27,28)29)10-37(23(15)39)14-4-3-5-40-12-14/h6-11,14,30H,3-5,12H2,1-2H3,(H,32,34,35)/t14-/m0/s1
• InChIKey: SWUXEKZULCOOIX-AWEZNQCLSA-N
• XLogP: 4.77
• TPSA: 125.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.97
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[[7-chloro-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3S)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one?

The IUPAC name of 3-[[7-chloro-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3S)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one (CID 164559321) is 3-[[7-chloro-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3S)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one.

What is the SMILES notation for 3-[[7-chloro-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3S)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one?

The canonical SMILES for 3-[[7-chloro-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3S)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one is CNc1cn2ncc(Oc3cnc4nc(Nc5cc(C(F)(F)F)cn([C@H]6CCCOC6)c5=O)n(C)c4c3Cl)c2cn1.

What is the InChIKey of 3-[[7-chloro-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3S)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one?

The InChIKey is SWUXEKZULCOOIX-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H23ClF3N9O3/c1-30-19-11-38-16(7-31-19)17(9-33-38)41-18-8-32-22-21(20(18)26)36(2)24(35-22)34-15-6-13(25(27,28)29)10-37(23(15)39)14-4-3-5-40-12-14/h6-11,14,30H,3-5,12H2,1-2H3,(H,32,34,35)/t14-/m0/s1.

What are the key properties of 3-[[7-chloro-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3S)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one?

3-[[7-chloro-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3S)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 589.97 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-chloro-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3S)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 164559321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).