3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine;5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine;ethane

C53H45Cl2N13S2 — CID 145249397

About 3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine;5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine;ethane

3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine;5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine;ethane (PubChem CID 145249397) has the molecular formula C53H45Cl2N13S2 and a molecular weight of 999.07 g/mol. Its IUPAC name is 3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine;5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine;ethane.

Molecular Properties

• Compound Name: 3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine;5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine;ethane
• PubChem CID: 145249397
• Molecular Formula: C53H45Cl2N13S2
• Molecular Weight: 999.07 g/mol
• Exact Mass: 997.27
• IUPAC Name: 3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine;5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine;ethane
• SMILES: C=C(CC(C)C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(Cl)s6)cccc5[nH]4)c3n2)c1.CC.Cc1ccncc1-c1ccc2[nH]nc(-c3nc4c(-c5ccc(Cl)s5)cccc4[nH]3)c2n1
• InChI: InChI=1S/C28H24ClN7S.C23H15ClN6S.C2H6/c1-15(2)11-16(3)31-18-12-17(13-30-14-18)20-7-8-22-26(32-20)27(36-35-22)28-33-21-6-4-5-19(25(21)34-28)23-9-10-24(29)37-23;1-12-9-10-25-11-14(12)15-5-6-17-21(26-15)22(30-29-17)23-27-16-4-2-3-13(20(16)28-23)18-7-8-19(24)31-18;1-2/h4-10,12-15,31H,3,11H2,1-2H3,(H,33,34)(H,35,36);2-11H,1H3,(H,27,28)(H,29,30);1-2H3
• InChIKey: IZHKDKDKDOECGN-UHFFFAOYSA-N
• XLogP: 15.20
• TPSA: 178.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.07
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine;5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine;ethane?

The IUPAC name of 3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine;5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine;ethane (CID 145249397) is 3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine;5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine;ethane.

What is the SMILES notation for 3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine;5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine;ethane?

The canonical SMILES for 3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine;5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine;ethane is C=C(CC(C)C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(Cl)s6)cccc5[nH]4)c3n2)c1.CC.Cc1ccncc1-c1ccc2[nH]nc(-c3nc4c(-c5ccc(Cl)s5)cccc4[nH]3)c2n1.

What is the InChIKey of 3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine;5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine;ethane?

The InChIKey is IZHKDKDKDOECGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN7S.C23H15ClN6S.C2H6/c1-15(2)11-16(3)31-18-12-17(13-30-14-18)20-7-8-22-26(32-20)27(36-35-22)28-33-21-6-4-5-19(25(21)34-28)23-9-10-24(29)37-23;1-12-9-10-25-11-14(12)15-5-6-17-21(26-15)22(30-29-17)23-27-16-4-2-3-13(20(16)28-23)18-7-8-19(24)31-18;1-2/h4-10,12-15,31H,3,11H2,1-2H3,(H,33,34)(H,35,36);2-11H,1H3,(H,27,28)(H,29,30);1-2H3.

What are the key properties of 3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine;5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine;ethane?

3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine;5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine;ethane has a molecular weight of 999.07 g/mol, XLogP of 15.20, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine;5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine;ethane is sourced from PubChem (CID 145249397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).