N-[3-[[6-bromo-2-(4-fluoro-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]cyclobutanecarboxamide

C21H23BrFN5O2 — CID 57328544

IUPACN-[3-[[6-bromo-2-(4-fluoro-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]cyclobutanecarboxamide
SMILESCOc1cc(F)ccc1-c1nc2ncc(Br)c(NCCCNC(=O)C3CCC3)c2[nH]1
InChIInChI=1S/C21H23BrFN5O2/c1-30-16-10-13(23)6-7-14(16)19-27-18-17(15(22)11-26-20(18)28-19)24-8-3-9-25-21(29)12-4-2-5-12/h6-7,10-12H,2-5,8-9H2,1H3,(H,25,29)(H2,24,26,27,28)
InChIKeyRYGAYBGVUQJRJA-UHFFFAOYSA-N
MW476.35 g/mol
LogP4.25
Rot. Bonds8

About N-[3-[[6-bromo-2-(4-fluoro-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]cyclobutanecarboxamide

N-[3-[[6-bromo-2-(4-fluoro-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]cyclobutanecarboxamide (PubChem CID 57328544) has the molecular formula C21H23BrFN5O2 and a molecular weight of 476.35 g/mol. Its IUPAC name is N-[3-[[6-bromo-2-(4-fluoro-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[6-bromo-2-(4-fluoro-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]cyclobutanecarboxamide
PubChem CID57328544
Molecular FormulaC21H23BrFN5O2
Molecular Weight476.35 g/mol
Exact Mass475.10
IUPAC NameN-[3-[[6-bromo-2-(4-fluoro-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]cyclobutanecarboxamide
SMILESCOc1cc(F)ccc1-c1nc2ncc(Br)c(NCCCNC(=O)C3CCC3)c2[nH]1
InChIInChI=1S/C21H23BrFN5O2/c1-30-16-10-13(23)6-7-14(16)19-27-18-17(15(22)11-26-20(18)28-19)24-8-3-9-25-21(29)12-4-2-5-12/h6-7,10-12H,2-5,8-9H2,1H3,(H,25,29)(H2,24,26,27,28)
InChIKeyRYGAYBGVUQJRJA-UHFFFAOYSA-N
XLogP4.25
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-bromo-2-(4-fluoro-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[6-bromo-2-(4-fluoro-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]cyclobutanecarboxamide (CID 57328544) is N-[3-[[6-bromo-2-(4-fluoro-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[6-bromo-2-(4-fluoro-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[6-bromo-2-(4-fluoro-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]cyclobutanecarboxamide is COc1cc(F)ccc1-c1nc2ncc(Br)c(NCCCNC(=O)C3CCC3)c2[nH]1.
What is the InChIKey of N-[3-[[6-bromo-2-(4-fluoro-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]cyclobutanecarboxamide?
The InChIKey is RYGAYBGVUQJRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN5O2/c1-30-16-10-13(23)6-7-14(16)19-27-18-17(15(22)11-26-20(18)28-19)24-8-3-9-25-21(29)12-4-2-5-12/h6-7,10-12H,2-5,8-9H2,1H3,(H,25,29)(H2,24,26,27,28).
What are the key properties of N-[3-[[6-bromo-2-(4-fluoro-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]cyclobutanecarboxamide?
N-[3-[[6-bromo-2-(4-fluoro-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]cyclobutanecarboxamide has a molecular weight of 476.35 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-bromo-2-(4-fluoro-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]cyclobutanecarboxamide is sourced from PubChem (CID 57328544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).