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

C27H21F2N7S — CID 137311624

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

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 137311624) 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-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 137311624
• 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-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine
• SMILES: FC1(F)CCN(Cc2cncc(-c3cc4c(-c5cc6c(-c7cccs7)cncc6[nH]5)n[nH]c4cn3)c2)C1
• InChI: InChI=1S/C27H21F2N7S/c28-27(29)3-4-36(15-27)14-16-6-17(10-30-9-16)21-8-19-24(13-32-21)34-35-26(19)22-7-18-20(25-2-1-5-37-25)11-31-12-23(18)33-22/h1-2,5-13,33H,3-4,14-15H2,(H,34,35)
• InChIKey: LWVZPCUAEMFQFL-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-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine (CID 137311624) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]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-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine is FC1(F)CCN(Cc2cncc(-c3cc4c(-c5cc6c(-c7cccs7)cncc6[nH]5)n[nH]c4cn3)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-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine?

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

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]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-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 137311624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).