3-[[7-chloro-6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one

C21H14ClF4N7O2 — CID 164559592

IUPAC3-[[7-chloro-6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one
SMILESCn1cc(C(F)(F)F)cc(Nc2nc3ncc(Oc4cnc5[nH]cc(F)c5c4)c(Cl)c3n2C)c1=O
InChIInChI=1S/C21H14ClF4N7O2/c1-32-8-9(21(24,25)26)3-13(19(32)34)30-20-31-18-16(33(20)2)15(22)14(7-29-18)35-10-4-11-12(23)6-28-17(11)27-5-10/h3-8H,1-2H3,(H,27,28)(H,29,30,31)
InChIKeyBIWFZGFHZNLJSL-UHFFFAOYSA-N
MW507.84 g/mol
LogP4.89
Rot. Bonds4

About 3-[[7-chloro-6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one

3-[[7-chloro-6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one (PubChem CID 164559592) has the molecular formula C21H14ClF4N7O2 and a molecular weight of 507.84 g/mol. Its IUPAC name is 3-[[7-chloro-6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[[7-chloro-6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one
PubChem CID164559592
Molecular FormulaC21H14ClF4N7O2
Molecular Weight507.84 g/mol
Exact Mass507.08
IUPAC Name3-[[7-chloro-6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one
SMILESCn1cc(C(F)(F)F)cc(Nc2nc3ncc(Oc4cnc5[nH]cc(F)c5c4)c(Cl)c3n2C)c1=O
InChIInChI=1S/C21H14ClF4N7O2/c1-32-8-9(21(24,25)26)3-13(19(32)34)30-20-31-18-16(33(20)2)15(22)14(7-29-18)35-10-4-11-12(23)6-28-17(11)27-5-10/h3-8H,1-2H3,(H,27,28)(H,29,30,31)
InChIKeyBIWFZGFHZNLJSL-UHFFFAOYSA-N
XLogP4.89
TPSA102.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.84
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-chloro-6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-[[7-chloro-6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one (CID 164559592) is 3-[[7-chloro-6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-[[7-chloro-6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-[[7-chloro-6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one is Cn1cc(C(F)(F)F)cc(Nc2nc3ncc(Oc4cnc5[nH]cc(F)c5c4)c(Cl)c3n2C)c1=O.
What is the InChIKey of 3-[[7-chloro-6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is BIWFZGFHZNLJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF4N7O2/c1-32-8-9(21(24,25)26)3-13(19(32)34)30-20-31-18-16(33(20)2)15(22)14(7-29-18)35-10-4-11-12(23)6-28-17(11)27-5-10/h3-8H,1-2H3,(H,27,28)(H,29,30,31).
What are the key properties of 3-[[7-chloro-6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one?
3-[[7-chloro-6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 507.84 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-chloro-6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 164559592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).