6-cyclopropyl-N-[2-(hydroxymethyl)-3-[2-[1-[[7-[2-(hydroxymethyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]pyridine-3-carboxamide

C52H45N13O4S — CID 145061646

About 6-cyclopropyl-N-[2-(hydroxymethyl)-3-[2-[1-[[7-[2-(hydroxymethyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]pyridine-3-carboxamide

6-cyclopropyl-N-[2-(hydroxymethyl)-3-[2-[1-[[7-[2-(hydroxymethyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]pyridine-3-carboxamide (PubChem CID 145061646) has the molecular formula C52H45N13O4S and a molecular weight of 948.09 g/mol. Its IUPAC name is 6-cyclopropyl-N-[2-(hydroxymethyl)-3-[2-[1-[[7-[2-(hydroxymethyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-cyclopropyl-N-[2-(hydroxymethyl)-3-[2-[1-[[7-[2-(hydroxymethyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 145061646
• Molecular Formula: C52H45N13O4S
• Molecular Weight: 948.09 g/mol
• Exact Mass: 947.34
• IUPAC Name: 6-cyclopropyl-N-[2-(hydroxymethyl)-3-[2-[1-[[7-[2-(hydroxymethyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]pyridine-3-carboxamide
• SMILES: Cn1cc(-c2nc3ncc(Cn4cc(-c5nc6nccc(-c7cccc(NC(=O)c8ccc(C9CC9)nc8)c7CO)c6[nH]5)cn4)c(-c4cccc(NC(=O)c5cc6c(s5)CCCC6)c4CO)c3[nH]2)cn1
• InChI: InChI=1S/C52H45N13O4S/c1-64-23-32(21-56-64)47-61-46-44(35-8-5-10-41(38(35)27-67)59-52(69)43-18-29-6-2-3-11-42(29)70-43)31(20-55-50(46)63-47)24-65-25-33(22-57-65)48-60-45-36(16-17-53-49(45)62-48)34-7-4-9-40(37(34)26-66)58-51(68)30-14-15-39(54-19-30)28-12-13-28/h4-5,7-10,14-23,25,28,66-67H,2-3,6,11-13,24,26-27H2,1H3,(H,58,68)(H,59,69)(H,53,60,62)(H,55,61,63)
• InChIKey: BCISVKJGXCTKLA-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 230.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	948.09
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[2-(hydroxymethyl)-3-[2-[1-[[7-[2-(hydroxymethyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]pyridine-3-carboxamide?

The IUPAC name of 6-cyclopropyl-N-[2-(hydroxymethyl)-3-[2-[1-[[7-[2-(hydroxymethyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]pyridine-3-carboxamide (CID 145061646) is 6-cyclopropyl-N-[2-(hydroxymethyl)-3-[2-[1-[[7-[2-(hydroxymethyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-cyclopropyl-N-[2-(hydroxymethyl)-3-[2-[1-[[7-[2-(hydroxymethyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for 6-cyclopropyl-N-[2-(hydroxymethyl)-3-[2-[1-[[7-[2-(hydroxymethyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]pyridine-3-carboxamide is Cn1cc(-c2nc3ncc(Cn4cc(-c5nc6nccc(-c7cccc(NC(=O)c8ccc(C9CC9)nc8)c7CO)c6[nH]5)cn4)c(-c4cccc(NC(=O)c5cc6c(s5)CCCC6)c4CO)c3[nH]2)cn1.

What is the InChIKey of 6-cyclopropyl-N-[2-(hydroxymethyl)-3-[2-[1-[[7-[2-(hydroxymethyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]pyridine-3-carboxamide?

The InChIKey is BCISVKJGXCTKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H45N13O4S/c1-64-23-32(21-56-64)47-61-46-44(35-8-5-10-41(38(35)27-67)59-52(69)43-18-29-6-2-3-11-42(29)70-43)31(20-55-50(46)63-47)24-65-25-33(22-57-65)48-60-45-36(16-17-53-49(45)62-48)34-7-4-9-40(37(34)26-66)58-51(68)30-14-15-39(54-19-30)28-12-13-28/h4-5,7-10,14-23,25,28,66-67H,2-3,6,11-13,24,26-27H2,1H3,(H,58,68)(H,59,69)(H,53,60,62)(H,55,61,63).

What are the key properties of 6-cyclopropyl-N-[2-(hydroxymethyl)-3-[2-[1-[[7-[2-(hydroxymethyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]pyridine-3-carboxamide?

6-cyclopropyl-N-[2-(hydroxymethyl)-3-[2-[1-[[7-[2-(hydroxymethyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 948.09 g/mol, XLogP of 8.58, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-N-[2-(hydroxymethyl)-3-[2-[1-[[7-[2-(hydroxymethyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 145061646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).