3-[[7-chloro-1-methyl-6-(4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-3-yl)oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one

C32H29ClF3N9O4 — CID 164558914

IUPAC3-[[7-chloro-1-methyl-6-(4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-3-yl)oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one
SMILESCn1c(Nc2cc(C(F)(F)F)cn(CCOCc3ccccc3)c2=O)nc2ncc(Oc3cnn4ccnc(N5CCOCC5)c34)c(Cl)c21
InChIInChI=1S/C32H29ClF3N9O4/c1-42-27-25(33)23(49-24-17-39-45-8-7-37-29(26(24)45)43-9-12-47-13-10-43)16-38-28(27)41-31(42)40-22-15-21(32(34,35)36)18-44(30(22)46)11-14-48-19-20-5-3-2-4-6-20/h2-8,15-18H,9-14,19H2,1H3,(H,38,40,41)
InChIKeyABJQRNMWZXLBCL-UHFFFAOYSA-N
MW696.09 g/mol
LogP5.43
Rot. Bonds10

About 3-[[7-chloro-1-methyl-6-(4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-3-yl)oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one

3-[[7-chloro-1-methyl-6-(4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-3-yl)oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one (PubChem CID 164558914) has the molecular formula C32H29ClF3N9O4 and a molecular weight of 696.09 g/mol. Its IUPAC name is 3-[[7-chloro-1-methyl-6-(4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-3-yl)oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[[7-chloro-1-methyl-6-(4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-3-yl)oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one
PubChem CID164558914
Molecular FormulaC32H29ClF3N9O4
Molecular Weight696.09 g/mol
Exact Mass695.20
IUPAC Name3-[[7-chloro-1-methyl-6-(4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-3-yl)oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one
SMILESCn1c(Nc2cc(C(F)(F)F)cn(CCOCc3ccccc3)c2=O)nc2ncc(Oc3cnn4ccnc(N5CCOCC5)c34)c(Cl)c21
InChIInChI=1S/C32H29ClF3N9O4/c1-42-27-25(33)23(49-24-17-39-45-8-7-37-29(26(24)45)43-9-12-47-13-10-43)16-38-28(27)41-31(42)40-22-15-21(32(34,35)36)18-44(30(22)46)11-14-48-19-20-5-3-2-4-6-20/h2-8,15-18H,9-14,19H2,1H3,(H,38,40,41)
InChIKeyABJQRNMWZXLBCL-UHFFFAOYSA-N
XLogP5.43
TPSA125.86 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.09
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[7-chloro-1-methyl-6-(4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-3-yl)oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[7-chloro-1-methyl-6-(4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-3-yl)oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-[[7-chloro-1-methyl-6-(4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-3-yl)oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one (CID 164558914) is 3-[[7-chloro-1-methyl-6-(4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-3-yl)oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-[[7-chloro-1-methyl-6-(4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-3-yl)oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-[[7-chloro-1-methyl-6-(4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-3-yl)oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one is Cn1c(Nc2cc(C(F)(F)F)cn(CCOCc3ccccc3)c2=O)nc2ncc(Oc3cnn4ccnc(N5CCOCC5)c34)c(Cl)c21.
What is the InChIKey of 3-[[7-chloro-1-methyl-6-(4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-3-yl)oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is ABJQRNMWZXLBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N9O4/c1-42-27-25(33)23(49-24-17-39-45-8-7-37-29(26(24)45)43-9-12-47-13-10-43)16-38-28(27)41-31(42)40-22-15-21(32(34,35)36)18-44(30(22)46)11-14-48-19-20-5-3-2-4-6-20/h2-8,15-18H,9-14,19H2,1H3,(H,38,40,41).
What are the key properties of 3-[[7-chloro-1-methyl-6-(4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-3-yl)oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one?
3-[[7-chloro-1-methyl-6-(4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-3-yl)oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 696.09 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-chloro-1-methyl-6-(4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-3-yl)oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 164558914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).