[2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-2-oxoethyl]-(2-methylbutan-2-yl)azanium chloride

C20H24ClFN4O2 — CID 157277106

IUPAC[2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-2-oxoethyl]-(2-methylbutan-2-yl)azanium chloride
SMILESCCC(C)(C)[NH2+]CC(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1.[Cl-]
InChIInChI=1S/C20H23FN4O2.ClH/c1-4-20(2,3)24-12-18(26)25-13-5-6-17(15(21)11-13)27-16-8-10-23-19-14(16)7-9-22-19;/h5-11,24H,4,12H2,1-3H3,(H,22,23)(H,25,26);1H
InChIKeyXQYACIDNTHQGSP-UHFFFAOYSA-N
MW406.89 g/mol
LogP0.19
Rot. Bonds7

About [2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-2-oxoethyl]-(2-methylbutan-2-yl)azanium chloride

[2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-2-oxoethyl]-(2-methylbutan-2-yl)azanium chloride (PubChem CID 157277106) has the molecular formula C20H24ClFN4O2 and a molecular weight of 406.89 g/mol. Its IUPAC name is [2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-2-oxoethyl]-(2-methylbutan-2-yl)azanium chloride.

Molecular Properties

Compound Name[2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-2-oxoethyl]-(2-methylbutan-2-yl)azanium chloride
PubChem CID157277106
Molecular FormulaC20H24ClFN4O2
Molecular Weight406.89 g/mol
Exact Mass406.16
IUPAC Name[2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-2-oxoethyl]-(2-methylbutan-2-yl)azanium chloride
SMILESCCC(C)(C)[NH2+]CC(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1.[Cl-]
InChIInChI=1S/C20H23FN4O2.ClH/c1-4-20(2,3)24-12-18(26)25-13-5-6-17(15(21)11-13)27-16-8-10-23-19-14(16)7-9-22-19;/h5-11,24H,4,12H2,1-3H3,(H,22,23)(H,25,26);1H
InChIKeyXQYACIDNTHQGSP-UHFFFAOYSA-N
XLogP0.19
TPSA83.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-(2-methylbutan-2-ylamino)acetamide
CID 59819813
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-(propylamino)acetamide
CID 59819825
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-[[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]acetamide
CID 59819767
N'-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N-(3-methoxyphenyl)propanediamide
CID 58799072
tert-butyl N-[3-[[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl]cyclopentyl]carbamate
CID 59819804
3-amino-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]cyclopentane-1-carboxamide
CID 59819787
N'-[3-fluoro-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(4-fluorophenyl)propanediamide
CID 58799048
N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2,2,2-trifluoroacetamide
CID 59740996
N'-[3-fluoro-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(4-fluorophenyl)propanediamide;hydrochloride
CID 131726247
1-(3,4-difluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-methyl-6-oxopyridazine-3-carboxamide
CID 141481088
1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-methyltriazole-4-carboxamide
CID 127030562
5-amino-1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide
CID 21081774

Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-2-oxoethyl]-(2-methylbutan-2-yl)azanium chloride?
The IUPAC name of [2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-2-oxoethyl]-(2-methylbutan-2-yl)azanium chloride (CID 157277106) is [2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-2-oxoethyl]-(2-methylbutan-2-yl)azanium chloride.
What is the SMILES notation for [2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-2-oxoethyl]-(2-methylbutan-2-yl)azanium chloride?
The canonical SMILES for [2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-2-oxoethyl]-(2-methylbutan-2-yl)azanium chloride is CCC(C)(C)[NH2+]CC(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1.[Cl-].
What is the InChIKey of [2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-2-oxoethyl]-(2-methylbutan-2-yl)azanium chloride?
The InChIKey is XQYACIDNTHQGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2.ClH/c1-4-20(2,3)24-12-18(26)25-13-5-6-17(15(21)11-13)27-16-8-10-23-19-14(16)7-9-22-19;/h5-11,24H,4,12H2,1-3H3,(H,22,23)(H,25,26);1H.
What are the key properties of [2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-2-oxoethyl]-(2-methylbutan-2-yl)azanium chloride?
[2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-2-oxoethyl]-(2-methylbutan-2-yl)azanium chloride has a molecular weight of 406.89 g/mol, XLogP of 0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-2-oxoethyl]-(2-methylbutan-2-yl)azanium chloride is sourced from PubChem (CID 157277106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).