3-[[6-[2-amino-1-(4-morpholin-4-yl-2-pyridinyl)ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one

C33H32ClF3N8O4 — CID 174018714

IUPAC3-[[6-[2-amino-1-(4-morpholin-4-yl-2-pyridinyl)ethenoxy]-7-chloro-1-methylimidazo[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(OC(=CN)c3cc(N4CCOCC4)ccn3)c(Cl)c21
InChIInChI=1S/C33H32ClF3N8O4/c1-43-29-28(34)27(49-26(17-38)24-16-23(7-8-39-24)44-9-12-47-13-10-44)18-40-30(29)42-32(43)41-25-15-22(33(35,36)37)19-45(31(25)46)11-14-48-20-21-5-3-2-4-6-21/h2-8,15-19H,9-14,20,38H2,1H3,(H,40,41,42)
InChIKeyVOOGSYINRZZVDD-UHFFFAOYSA-N
MW697.12 g/mol
LogP5.33
Rot. Bonds11

About 3-[[6-[2-amino-1-(4-morpholin-4-yl-2-pyridinyl)ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one

3-[[6-[2-amino-1-(4-morpholin-4-yl-2-pyridinyl)ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one (PubChem CID 174018714) has the molecular formula C33H32ClF3N8O4 and a molecular weight of 697.12 g/mol. Its IUPAC name is 3-[[6-[2-amino-1-(4-morpholin-4-yl-2-pyridinyl)ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[[6-[2-amino-1-(4-morpholin-4-yl-2-pyridinyl)ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one
PubChem CID174018714
Molecular FormulaC33H32ClF3N8O4
Molecular Weight697.12 g/mol
Exact Mass696.22
IUPAC Name3-[[6-[2-amino-1-(4-morpholin-4-yl-2-pyridinyl)ethenoxy]-7-chloro-1-methylimidazo[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(OC(=CN)c3cc(N4CCOCC4)ccn3)c(Cl)c21
InChIInChI=1S/C33H32ClF3N8O4/c1-43-29-28(34)27(49-26(17-38)24-16-23(7-8-39-24)44-9-12-47-13-10-44)18-40-30(29)42-32(43)41-25-15-22(33(35,36)37)19-45(31(25)46)11-14-48-20-21-5-3-2-4-6-21/h2-8,15-19H,9-14,20,38H2,1H3,(H,40,41,42)
InChIKeyVOOGSYINRZZVDD-UHFFFAOYSA-N
XLogP5.33
TPSA134.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.12
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2-amino-1-(4-morpholin-4-yl-2-pyridinyl)ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-[[6-[2-amino-1-(4-morpholin-4-yl-2-pyridinyl)ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one (CID 174018714) is 3-[[6-[2-amino-1-(4-morpholin-4-yl-2-pyridinyl)ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-[[6-[2-amino-1-(4-morpholin-4-yl-2-pyridinyl)ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-[[6-[2-amino-1-(4-morpholin-4-yl-2-pyridinyl)ethenoxy]-7-chloro-1-methylimidazo[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(OC(=CN)c3cc(N4CCOCC4)ccn3)c(Cl)c21.
What is the InChIKey of 3-[[6-[2-amino-1-(4-morpholin-4-yl-2-pyridinyl)ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is VOOGSYINRZZVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF3N8O4/c1-43-29-28(34)27(49-26(17-38)24-16-23(7-8-39-24)44-9-12-47-13-10-44)18-40-30(29)42-32(43)41-25-15-22(33(35,36)37)19-45(31(25)46)11-14-48-20-21-5-3-2-4-6-21/h2-8,15-19H,9-14,20,38H2,1H3,(H,40,41,42).
What are the key properties of 3-[[6-[2-amino-1-(4-morpholin-4-yl-2-pyridinyl)ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one?
3-[[6-[2-amino-1-(4-morpholin-4-yl-2-pyridinyl)ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 697.12 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[2-amino-1-(4-morpholin-4-yl-2-pyridinyl)ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 174018714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).