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

C26H23FN6OS — CID 121249676

IUPACN-[[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
SMILESCn1cc(-c2nc3nccc(-c4ccc(CNC(=O)c5cc6c(s5)CCCC6)c(F)c4)c3[nH]2)cn1
InChIInChI=1S/C26H23FN6OS/c1-33-14-18(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,2-5,12H2,1H3,(H,29,34)(H,28,31,32)
InChIKeyPKTJZXHYXWJXQQ-UHFFFAOYSA-N
MW486.58 g/mol
LogP5.03
Rot. Bonds5

About 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

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 121249676) has the molecular formula C26H23FN6OS and a molecular weight of 486.58 g/mol. Its IUPAC name is 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 NameN-[[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 CID121249676
Molecular FormulaC26H23FN6OS
Molecular Weight486.58 g/mol
Exact Mass486.16
IUPAC NameN-[[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
SMILESCn1cc(-c2nc3nccc(-c4ccc(CNC(=O)c5cc6c(s5)CCCC6)c(F)c4)c3[nH]2)cn1
InChIInChI=1S/C26H23FN6OS/c1-33-14-18(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,2-5,12H2,1H3,(H,29,34)(H,28,31,32)
InChIKeyPKTJZXHYXWJXQQ-UHFFFAOYSA-N
XLogP5.03
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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

N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 25190534
N-((1R,6R)-6-Amino-2,2-difluorocyclohexyl)-5-methyl-4-(6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)thiophene-2-carboxamide
CID 25141108
US10100058, Example 108
CID 134539513
US10100058, Example 4
CID 134539764
US10100058, Example 105
CID 134540034
US10100058, Example 228
CID 134540119
2-Aminobenzimidazole with trans-stilbene, 8v
CID 25169252
N-[2-(dimethylamino)ethyl]-3-(6-thiophen-2-ylimidazo[1,2-b]pyridazin-3-yl)benzamide
CID 137227337
5-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 70694645
5-(5-ethyl-2-thienyl)-N-[1-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 999629
5-(5-ethyl-2-thienyl)-N-[1-(4-methylbenzyl)-1H-pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1000253
N-(2-amino-1-phenylethyl)-4-(1H-pyrazol-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24803301

Frequently Asked Questions

What is the IUPAC name of 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 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 121249676) is 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 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 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 Cn1cc(-c2nc3nccc(-c4ccc(CNC(=O)c5cc6c(s5)CCCC6)c(F)c4)c3[nH]2)cn1.
What is the InChIKey of 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 PKTJZXHYXWJXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6OS/c1-33-14-18(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,2-5,12H2,1H3,(H,29,34)(H,28,31,32).
What are the key properties of 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?
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 486.58 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 121249676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).