5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine

C27H21F2N7S — CID 138604079

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 138604079) has the molecular formula C27H21F2N7S and a molecular weight of 513.58 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 138604079
• Molecular Formula: C27H21F2N7S
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.15
• IUPAC Name: 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine
• SMILES: FC1(F)CCN(Cc2cncc(-c3cnc4n[nH]c(-c5cc6c(-c7cccs7)ccnc6[nH]5)c4c3)c2)C1
• InChI: InChI=1S/C27H21F2N7S/c28-27(29)4-6-36(15-27)14-16-8-17(12-30-11-16)18-9-21-24(34-35-26(21)32-13-18)22-10-20-19(23-2-1-7-37-23)3-5-31-25(20)33-22/h1-3,5,7-13H,4,6,14-15H2,(H,31,33)(H,32,34,35)
• InChIKey: KNMCIJWCZLPSLR-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine (CID 138604079) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine is FC1(F)CCN(Cc2cncc(-c3cnc4n[nH]c(-c5cc6c(-c7cccs7)ccnc6[nH]5)c4c3)c2)C1.

What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is KNMCIJWCZLPSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N7S/c28-27(29)4-6-36(15-27)14-16-8-17(12-30-11-16)18-9-21-24(34-35-26(21)32-13-18)22-10-20-19(23-2-1-7-37-23)3-5-31-25(20)33-22/h1-3,5,7-13H,4,6,14-15H2,(H,31,33)(H,32,34,35).

What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine?

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 513.58 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 138604079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).