5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-6-[[4-[7-[3-fluoro-4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide

C52H47F2N13O3S — CID 149301824

IUPAC5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-6-[[4-[7-[3-fluoro-4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide
SMILESCCn1cc(-c2nc3ncc(Cn4cc(-c5nc6nccc(-c7ccc(CNC(=O)c8cc9c(s8)CCCC9)c(F)c7)c6[nH]5)cn4)c(-c4ccc(CNC(=O)c5cc(C(C)(C)C)on5)c(F)c4)c3[nH]2)cn1
InChIInChI=1S/C52H47F2N13O3S/c1-5-66-26-34(23-59-66)47-62-45-43(30-11-13-32(38(54)17-30)20-57-50(68)39-19-42(70-65-39)52(2,3)4)33(22-56-49(45)64-47)25-67-27-35(24-60-67)46-61-44-36(14-15-55-48(44)63-46)28-10-12-31(37(53)16-28)21-58-51(69)41-18-29-8-6-7-9-40(29)71-41/h10-19,22-24,26-27H,5-9,20-21,25H2,1-4H3,(H,57,68)(H,58,69)(H,55,61,63)(H,56,62,64)
InChIKeyXWXFAUFPIQDSTC-UHFFFAOYSA-N
MW972.10 g/mol
LogP9.72
Rot. Bonds13

About 5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-6-[[4-[7-[3-fluoro-4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide

5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-6-[[4-[7-[3-fluoro-4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 149301824) has the molecular formula C52H47F2N13O3S and a molecular weight of 972.10 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-6-[[4-[7-[3-fluoro-4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-6-[[4-[7-[3-fluoro-4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide
PubChem CID149301824
Molecular FormulaC52H47F2N13O3S
Molecular Weight972.10 g/mol
Exact Mass971.36
IUPAC Name5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-6-[[4-[7-[3-fluoro-4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide
SMILESCCn1cc(-c2nc3ncc(Cn4cc(-c5nc6nccc(-c7ccc(CNC(=O)c8cc9c(s8)CCCC9)c(F)c7)c6[nH]5)cn4)c(-c4ccc(CNC(=O)c5cc(C(C)(C)C)on5)c(F)c4)c3[nH]2)cn1
InChIInChI=1S/C52H47F2N13O3S/c1-5-66-26-34(23-59-66)47-62-45-43(30-11-13-32(38(54)17-30)20-57-50(68)39-19-42(70-65-39)52(2,3)4)33(22-56-49(45)64-47)25-67-27-35(24-60-67)46-61-44-36(14-15-55-48(44)63-46)28-10-12-31(37(53)16-28)21-58-51(69)41-18-29-8-6-7-9-40(29)71-41/h10-19,22-24,26-27H,5-9,20-21,25H2,1-4H3,(H,57,68)(H,58,69)(H,55,61,63)(H,56,62,64)
InChIKeyXWXFAUFPIQDSTC-UHFFFAOYSA-N
XLogP9.72
TPSA203.01 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.10
LogP ≤ 59.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-6-[[4-[7-[3-fluoro-4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-6-[[4-[7-[3-fluoro-4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-6-[[4-[7-[3-fluoro-4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide (CID 149301824) is 5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-6-[[4-[7-[3-fluoro-4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-6-[[4-[7-[3-fluoro-4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-6-[[4-[7-[3-fluoro-4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide is CCn1cc(-c2nc3ncc(Cn4cc(-c5nc6nccc(-c7ccc(CNC(=O)c8cc9c(s8)CCCC9)c(F)c7)c6[nH]5)cn4)c(-c4ccc(CNC(=O)c5cc(C(C)(C)C)on5)c(F)c4)c3[nH]2)cn1.
What is the InChIKey of 5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-6-[[4-[7-[3-fluoro-4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is XWXFAUFPIQDSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H47F2N13O3S/c1-5-66-26-34(23-59-66)47-62-45-43(30-11-13-32(38(54)17-30)20-57-50(68)39-19-42(70-65-39)52(2,3)4)33(22-56-49(45)64-47)25-67-27-35(24-60-67)46-61-44-36(14-15-55-48(44)63-46)28-10-12-31(37(53)16-28)21-58-51(69)41-18-29-8-6-7-9-40(29)71-41/h10-19,22-24,26-27H,5-9,20-21,25H2,1-4H3,(H,57,68)(H,58,69)(H,55,61,63)(H,56,62,64).
What are the key properties of 5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-6-[[4-[7-[3-fluoro-4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide?
5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-6-[[4-[7-[3-fluoro-4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 972.10 g/mol, XLogP of 9.72, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-6-[[4-[7-[3-fluoro-4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 149301824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).