4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide

C28H27FN6O — CID 121249706

IUPAC4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide
SMILESCn1cc(-c2nc3nccc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)c3[nH]2)cn1
InChIInChI=1S/C28H27FN6O/c1-28(2,3)21-9-7-17(8-10-21)27(36)31-14-19-6-5-18(13-23(19)29)22-11-12-30-26-24(22)33-25(34-26)20-15-32-35(4)16-20/h5-13,15-16H,14H2,1-4H3,(H,31,36)(H,30,33,34)
InChIKeyIWPTYZQLDWQHRK-UHFFFAOYSA-N
MW482.56 g/mol
LogP5.39
Rot. Bonds5

About 4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide

4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide (PubChem CID 121249706) has the molecular formula C28H27FN6O and a molecular weight of 482.56 g/mol. Its IUPAC name is 4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide
PubChem CID121249706
Molecular FormulaC28H27FN6O
Molecular Weight482.56 g/mol
Exact Mass482.22
IUPAC Name4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide
SMILESCn1cc(-c2nc3nccc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)c3[nH]2)cn1
InChIInChI=1S/C28H27FN6O/c1-28(2,3)21-9-7-17(8-10-21)27(36)31-14-19-6-5-18(13-23(19)29)22-11-12-30-26-24(22)33-25(34-26)20-15-32-35(4)16-20/h5-13,15-16H,14H2,1-4H3,(H,31,36)(H,30,33,34)
InChIKeyIWPTYZQLDWQHRK-UHFFFAOYSA-N
XLogP5.39
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide (CID 121249706) is 4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide is Cn1cc(-c2nc3nccc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)c3[nH]2)cn1.
What is the InChIKey of 4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide?
The InChIKey is IWPTYZQLDWQHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O/c1-28(2,3)21-9-7-17(8-10-21)27(36)31-14-19-6-5-18(13-23(19)29)22-11-12-30-26-24(22)33-25(34-26)20-15-32-35(4)16-20/h5-13,15-16H,14H2,1-4H3,(H,31,36)(H,30,33,34).
What are the key properties of 4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide?
4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide has a molecular weight of 482.56 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 121249706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).