(3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone

C₂₅H₂₃F₂N₇OS — CID 177269626

About (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone (PubChem CID 177269626) has the molecular formula C₂₅H₂₃F₂N₇OS and a molecular weight of 507.57 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone.

Molecular Properties

• Compound Name: (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone
• PubChem CID: 177269626
• Molecular Formula: C₂₅H₂₃F₂N₇OS
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.17
• IUPAC Name: (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone
• SMILES: O=C(c1cc2c(s1)CN(c1nccc(Nc3ccc(-c4cnc[nH]4)cc3)n1)CC2)N1CCC(F)(F)C1
• InChI: InChI=1S/C25H23F2N7OS/c26-25(27)7-10-34(14-25)23(35)20-11-17-6-9-33(13-21(17)36-20)24-29-8-5-22(32-24)31-18-3-1-16(2-4-18)19-12-28-15-30-19/h1-5,8,11-12,15H,6-7,9-10,13-14H2,(H,28,30)(H,29,31,32)
• InChIKey: UGEQAZGDHKKHDE-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone?

The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone (CID 177269626) is (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone.

What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone?

The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone is O=C(c1cc2c(s1)CN(c1nccc(Nc3ccc(-c4cnc[nH]4)cc3)n1)CC2)N1CCC(F)(F)C1.

What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone?

The InChIKey is UGEQAZGDHKKHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7OS/c26-25(27)7-10-34(14-25)23(35)20-11-17-6-9-33(13-21(17)36-20)24-29-8-5-22(32-24)31-18-3-1-16(2-4-18)19-12-28-15-30-19/h1-5,8,11-12,15H,6-7,9-10,13-14H2,(H,28,30)(H,29,31,32).

What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone?

(3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone has a molecular weight of 507.57 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone is sourced from PubChem (CID 177269626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177269626 — identifiers, structure, computed properties (public domain)

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