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

C27H21F2N7S — CID 135299125

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

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine (PubChem CID 135299125) has the molecular formula C27H21F2N7S and a molecular weight of 513.58 g/mol. Its IUPAC name is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine
• PubChem CID: 135299125
• Molecular Formula: C27H21F2N7S
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.15
• IUPAC Name: 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine
• SMILES: FC1(F)CCN(Cc2cncc(-c3ccc4[nH]cc(-c5nc6c(-c7ccsc7)nccc6[nH]5)c4n3)c2)C1
• InChI: InChI=1S/C27H21F2N7S/c28-27(29)5-7-36(15-27)13-16-9-18(11-30-10-16)20-1-2-21-24(33-20)19(12-32-21)26-34-22-3-6-31-23(25(22)35-26)17-4-8-37-14-17/h1-4,6,8-12,14,32H,5,7,13,15H2,(H,34,35)
• InChIKey: CRNRAQFNXJVRAK-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 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine?

The IUPAC name of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine (CID 135299125) is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine.

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

The canonical SMILES for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine is FC1(F)CCN(Cc2cncc(-c3ccc4[nH]cc(-c5nc6c(-c7ccsc7)nccc6[nH]5)c4n3)c2)C1.

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

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

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

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-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 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 135299125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).