N-[4-[2-[[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

C28H33F3N8O5 — CID 167272640

IUPACN-[4-[2-[[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
SMILESCOc1c(Oc2ccnc(NC(C)=O)c2)cnc2nc(NC3=CC(C(F)(F)F)=CN(CCCN4CCOCC4)C3O)n(C)c12
InChIInChI=1S/C28H33F3N8O5/c1-17(40)34-22-14-19(5-6-32-22)44-21-15-33-25-23(24(21)42-3)37(2)27(36-25)35-20-13-18(28(29,30)31)16-39(26(20)41)8-4-7-38-9-11-43-12-10-38/h5-6,13-16,26,41H,4,7-12H2,1-3H3,(H,32,34,40)(H,33,35,36)
InChIKeyFXRJITXSNDQQNH-UHFFFAOYSA-N
MW618.62 g/mol
LogP3.22
Rot. Bonds10

About N-[4-[2-[[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

N-[4-[2-[[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (PubChem CID 167272640) has the molecular formula C28H33F3N8O5 and a molecular weight of 618.62 g/mol. Its IUPAC name is N-[4-[2-[[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
PubChem CID167272640
Molecular FormulaC28H33F3N8O5
Molecular Weight618.62 g/mol
Exact Mass618.25
IUPAC NameN-[4-[2-[[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
SMILESCOc1c(Oc2ccnc(NC(C)=O)c2)cnc2nc(NC3=CC(C(F)(F)F)=CN(CCCN4CCOCC4)C3O)n(C)c12
InChIInChI=1S/C28H33F3N8O5/c1-17(40)34-22-14-19(5-6-32-22)44-21-15-33-25-23(24(21)42-3)37(2)27(36-25)35-20-13-18(28(29,30)31)16-39(26(20)41)8-4-7-38-9-11-43-12-10-38/h5-6,13-16,26,41H,4,7-12H2,1-3H3,(H,32,34,40)(H,33,35,36)
InChIKeyFXRJITXSNDQQNH-UHFFFAOYSA-N
XLogP3.22
TPSA139.13 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.62
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[2-[[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (CID 167272640) is N-[4-[2-[[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[2-[[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[2-[[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is COc1c(Oc2ccnc(NC(C)=O)c2)cnc2nc(NC3=CC(C(F)(F)F)=CN(CCCN4CCOCC4)C3O)n(C)c12.
What is the InChIKey of N-[4-[2-[[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The InChIKey is FXRJITXSNDQQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N8O5/c1-17(40)34-22-14-19(5-6-32-22)44-21-15-33-25-23(24(21)42-3)37(2)27(36-25)35-20-13-18(28(29,30)31)16-39(26(20)41)8-4-7-38-9-11-43-12-10-38/h5-6,13-16,26,41H,4,7-12H2,1-3H3,(H,32,34,40)(H,33,35,36).
What are the key properties of N-[4-[2-[[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
N-[4-[2-[[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 618.62 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 167272640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).