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

C25H23ClF3N9O3 — CID 164559456

IUPAC3-[[7-chloro-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3R)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one
SMILESCNc1nccn2ncc(Oc3cnc4nc(Nc5cc(C(F)(F)F)cn([C@@H]6CCCOC6)c5=O)n(C)c4c3Cl)c12
InChIInChI=1S/C25H23ClF3N9O3/c1-30-21-19-17(10-33-38(19)6-5-31-21)41-16-9-32-22-20(18(16)26)36(2)24(35-22)34-15-8-13(25(27,28)29)11-37(23(15)39)14-4-3-7-40-12-14/h5-6,8-11,14H,3-4,7,12H2,1-2H3,(H,30,31)(H,32,34,35)/t14-/m1/s1
InChIKeyRHJLRIIVQUYSIS-CQSZACIVSA-N
MW589.97 g/mol
LogP4.77
Rot. Bonds6

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

3-[[7-chloro-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3R)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 164559456) has the molecular formula C25H23ClF3N9O3 and a molecular weight of 589.97 g/mol. Its IUPAC name is 3-[[7-chloro-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3R)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[[7-chloro-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3R)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID164559456
Molecular FormulaC25H23ClF3N9O3
Molecular Weight589.97 g/mol
Exact Mass589.16
IUPAC Name3-[[7-chloro-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3R)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one
SMILESCNc1nccn2ncc(Oc3cnc4nc(Nc5cc(C(F)(F)F)cn([C@@H]6CCCOC6)c5=O)n(C)c4c3Cl)c12
InChIInChI=1S/C25H23ClF3N9O3/c1-30-21-19-17(10-33-38(19)6-5-31-21)41-16-9-32-22-20(18(16)26)36(2)24(35-22)34-15-8-13(25(27,28)29)11-37(23(15)39)14-4-3-7-40-12-14/h5-6,8-11,14H,3-4,7,12H2,1-2H3,(H,30,31)(H,32,34,35)/t14-/m1/s1
InChIKeyRHJLRIIVQUYSIS-CQSZACIVSA-N
XLogP4.77
TPSA125.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.97
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-chloro-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3R)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-[[7-chloro-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3R)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one (CID 164559456) is 3-[[7-chloro-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3R)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-[[7-chloro-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3R)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-[[7-chloro-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3R)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one is CNc1nccn2ncc(Oc3cnc4nc(Nc5cc(C(F)(F)F)cn([C@@H]6CCCOC6)c5=O)n(C)c4c3Cl)c12.
What is the InChIKey of 3-[[7-chloro-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3R)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is RHJLRIIVQUYSIS-CQSZACIVSA-N. The full InChI is InChI=1S/C25H23ClF3N9O3/c1-30-21-19-17(10-33-38(19)6-5-31-21)41-16-9-32-22-20(18(16)26)36(2)24(35-22)34-15-8-13(25(27,28)29)11-37(23(15)39)14-4-3-7-40-12-14/h5-6,8-11,14H,3-4,7,12H2,1-2H3,(H,30,31)(H,32,34,35)/t14-/m1/s1.
What are the key properties of 3-[[7-chloro-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3R)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one?
3-[[7-chloro-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3R)-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-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3R)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 164559456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).