4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine

C27H22FN7S — CID 136942727

About 4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine

4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 136942727) has the molecular formula C27H22FN7S and a molecular weight of 495.59 g/mol. Its IUPAC name is 4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 136942727
• Molecular Formula: C27H22FN7S
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.16
• IUPAC Name: 4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine
• SMILES: Fc1c(-c2cncc(CN3CCCC3)c2)ncc2[nH]nc(-c3nc4c(-c5ccsc5)cccc4[nH]3)c12
• InChI: InChI=1S/C27H22FN7S/c28-23-22-21(13-30-24(23)18-10-16(11-29-12-18)14-35-7-1-2-8-35)33-34-26(22)27-31-20-5-3-4-19(25(20)32-27)17-6-9-36-15-17/h3-6,9-13,15H,1-2,7-8,14H2,(H,31,32)(H,33,34)
• InChIKey: VUYWIKIPEQVMBT-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine (CID 136942727) is 4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for 4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for 4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine is Fc1c(-c2cncc(CN3CCCC3)c2)ncc2[nH]nc(-c3nc4c(-c5ccsc5)cccc4[nH]3)c12.

What is the InChIKey of 4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is VUYWIKIPEQVMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7S/c28-23-22-21(13-30-24(23)18-10-16(11-29-12-18)14-35-7-1-2-8-35)33-34-26(22)27-31-20-5-3-4-19(25(20)32-27)17-6-9-36-15-17/h3-6,9-13,15H,1-2,7-8,14H2,(H,31,32)(H,33,34).

What are the key properties of 4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine?

4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 495.59 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 136942727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).