3-[4-(2,3-dihydrothiophen-4-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1,2,3,6-tetrahydropyridin-4-yl)-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine

C46H43N13S2 — CID 145247603

About 3-[4-(2,3-dihydrothiophen-4-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1,2,3,6-tetrahydropyridin-4-yl)-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine

3-[4-(2,3-dihydrothiophen-4-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1,2,3,6-tetrahydropyridin-4-yl)-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 145247603) has the molecular formula C46H43N13S2 and a molecular weight of 842.08 g/mol. Its IUPAC name is 3-[4-(2,3-dihydrothiophen-4-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1,2,3,6-tetrahydropyridin-4-yl)-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 3-[4-(2,3-dihydrothiophen-4-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1,2,3,6-tetrahydropyridin-4-yl)-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 145247603
• Molecular Formula: C46H43N13S2
• Molecular Weight: 842.08 g/mol
• Exact Mass: 841.32
• IUPAC Name: 3-[4-(2,3-dihydrothiophen-4-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1,2,3,6-tetrahydropyridin-4-yl)-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine
• SMILES: C1=C(c2cc3c(-c4cc5c(-c6ccsc6)nccc5[nH]4)n[nH]c3cn2)CCNC1.CC.Cc1ncc(-c2cc3c(-c4cc5c(C6=CSCC6)nccc5[nH]4)n[nH]c3cn2)n1C
• InChI: InChI=1S/C22H19N7S.C22H18N6S.C2H6/c1-12-24-10-20(29(12)2)17-7-15-19(9-25-17)27-28-22(15)18-8-14-16(26-18)3-5-23-21(14)13-4-6-30-11-13;1-5-23-6-2-13(1)18-9-16-20(11-25-18)27-28-22(16)19-10-15-17(26-19)3-7-24-21(15)14-4-8-29-12-14;1-2/h3,5,7-11,26H,4,6H2,1-2H3,(H,27,28);1,3-4,7-12,23,26H,2,5-6H2,(H,27,28);1-2H3
• InChIKey: PASKGECFJXBPHD-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 170.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.08
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydrothiophen-4-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1,2,3,6-tetrahydropyridin-4-yl)-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 3-[4-(2,3-dihydrothiophen-4-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1,2,3,6-tetrahydropyridin-4-yl)-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine (CID 145247603) is 3-[4-(2,3-dihydrothiophen-4-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1,2,3,6-tetrahydropyridin-4-yl)-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for 3-[4-(2,3-dihydrothiophen-4-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1,2,3,6-tetrahydropyridin-4-yl)-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for 3-[4-(2,3-dihydrothiophen-4-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1,2,3,6-tetrahydropyridin-4-yl)-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine is C1=C(c2cc3c(-c4cc5c(-c6ccsc6)nccc5[nH]4)n[nH]c3cn2)CCNC1.CC.Cc1ncc(-c2cc3c(-c4cc5c(C6=CSCC6)nccc5[nH]4)n[nH]c3cn2)n1C.

What is the InChIKey of 3-[4-(2,3-dihydrothiophen-4-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1,2,3,6-tetrahydropyridin-4-yl)-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is PASKGECFJXBPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7S.C22H18N6S.C2H6/c1-12-24-10-20(29(12)2)17-7-15-19(9-25-17)27-28-22(15)18-8-14-16(26-18)3-5-23-21(14)13-4-6-30-11-13;1-5-23-6-2-13(1)18-9-16-20(11-25-18)27-28-22(16)19-10-15-17(26-19)3-7-24-21(15)14-4-8-29-12-14;1-2/h3,5,7-11,26H,4,6H2,1-2H3,(H,27,28);1,3-4,7-12,23,26H,2,5-6H2,(H,27,28);1-2H3.

What are the key properties of 3-[4-(2,3-dihydrothiophen-4-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1,2,3,6-tetrahydropyridin-4-yl)-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine?

3-[4-(2,3-dihydrothiophen-4-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1,2,3,6-tetrahydropyridin-4-yl)-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 842.08 g/mol, XLogP of 10.32, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,3-dihydrothiophen-4-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1,2,3,6-tetrahydropyridin-4-yl)-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 145247603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).