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

C52H49F2N13O3S — CID 145061518

IUPAC5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCn1cc(-c2nc3nccc(-c4ccc(CNC(=O)c5cc(C(C)(C)C)on5)c(F)c4)c3[nH]2)cn1.Cn1cc(-c2nc3nccc(-c4ccc(CNC(=O)c5cc6c(s5)CCCC6)c(F)c4)c3[nH]2)cn1
InChIInChI=1S/C26H26FN7O2.C26H23FN6OS/c1-5-34-14-17(13-30-34)23-31-22-18(8-9-28-24(22)32-23)15-6-7-16(19(27)10-15)12-29-25(35)20-11-21(36-33-20)26(2,3)4;1-33-14-18(13-30-33)24-31-23-19(8-9-28-25(23)32-24)15-6-7-17(20(27)10-15)12-29-26(34)22-11-16-4-2-3-5-21(16)35-22/h6-11,13-14H,5,12H2,1-4H3,(H,29,35)(H,28,31,32);6-11,13-14H,2-5,12H2,1H3,(H,29,34)(H,28,31,32)
InChIKeyZRUKYOYPCCADJR-UHFFFAOYSA-N
MW974.11 g/mol
LogP9.90
Rot. Bonds11

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

5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 145061518) has the molecular formula C52H49F2N13O3S and a molecular weight of 974.11 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID145061518
Molecular FormulaC52H49F2N13O3S
Molecular Weight974.11 g/mol
Exact Mass973.38
IUPAC Name5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCn1cc(-c2nc3nccc(-c4ccc(CNC(=O)c5cc(C(C)(C)C)on5)c(F)c4)c3[nH]2)cn1.Cn1cc(-c2nc3nccc(-c4ccc(CNC(=O)c5cc6c(s5)CCCC6)c(F)c4)c3[nH]2)cn1
InChIInChI=1S/C26H26FN7O2.C26H23FN6OS/c1-5-34-14-17(13-30-34)23-31-22-18(8-9-28-24(22)32-23)15-6-7-16(19(27)10-15)12-29-25(35)20-11-21(36-33-20)26(2,3)4;1-33-14-18(13-30-33)24-31-23-19(8-9-28-25(23)32-24)15-6-7-17(20(27)10-15)12-29-26(34)22-11-16-4-2-3-5-21(16)35-22/h6-11,13-14H,5,12H2,1-4H3,(H,29,35)(H,28,31,32);6-11,13-14H,2-5,12H2,1H3,(H,29,34)(H,28,31,32)
InChIKeyZRUKYOYPCCADJR-UHFFFAOYSA-N
XLogP9.90
TPSA203.01 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.11
LogP ≤ 59.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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

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Related Compounds

US11098041, Example 67
CID 121249761
US11098041, Example 133
CID 121249992
5-thiophen-2-yl-N-[3-[[4-[5-[3-[3-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]-6-(trifluoromethyl)pyridine-2-carbonyl]amino]propyl]-1,2-oxazole-3-carboxamide
CID 131991793
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
5-tert-butyl-N-[[4-[2-[1-[[7-[4-[[(3-tert-butyl-1,2-oxazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl-methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 163773934
[2-[2-[3-[2-aminoethyl(ethyl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;molecular hydrogen
CID 143790371
5-tert-butyl-N-[[4-[2-[1-(dimethylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide;3-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide
CID 145061613
3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole
CID 157412162
N-[3-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]thiophen-2-yl]acetamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(6-imidazol-1-yl-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-(1-methylcyclopentyl)-1,2-oxazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methylimidazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methylphenyl)methanone
CID 157793196
(2-amino-3-pyridinyl)-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;N-[3-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]thiophen-2-yl]acetamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(6-imidazol-1-yl-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-(1-methylcyclopentyl)-1,2-oxazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methylphenyl)methanone;(3-fluoroimidazo[1,2-a]pyridin-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 158849973
N-[3-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]thiophen-2-yl]acetamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(6-imidazol-1-yl-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-(1-methylcyclopentyl)-1,2-oxazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-3-pyridinyl)methanone;(3-fluoroimidazo[1,2-a]pyridin-2-yl)-[2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 158890767
N-[3-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]thiophen-2-yl]acetamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(6-imidazol-1-yl-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-(1-methylcyclopentyl)-1,2-oxazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methylphenyl)methanone;(3-fluoroimidazo[1,2-a]pyridin-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]methanone
CID 158952824

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 145061518) is 5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCn1cc(-c2nc3nccc(-c4ccc(CNC(=O)c5cc(C(C)(C)C)on5)c(F)c4)c3[nH]2)cn1.Cn1cc(-c2nc3nccc(-c4ccc(CNC(=O)c5cc6c(s5)CCCC6)c(F)c4)c3[nH]2)cn1.
What is the InChIKey of 5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is ZRUKYOYPCCADJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O2.C26H23FN6OS/c1-5-34-14-17(13-30-34)23-31-22-18(8-9-28-24(22)32-23)15-6-7-16(19(27)10-15)12-29-25(35)20-11-21(36-33-20)26(2,3)4;1-33-14-18(13-30-33)24-31-23-19(8-9-28-25(23)32-24)15-6-7-17(20(27)10-15)12-29-26(34)22-11-16-4-2-3-5-21(16)35-22/h6-11,13-14H,5,12H2,1-4H3,(H,29,35)(H,28,31,32);6-11,13-14H,2-5,12H2,1H3,(H,29,34)(H,28,31,32).
What are the key properties of 5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 974.11 g/mol, XLogP of 9.90, 11 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)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 145061518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).