8-[2-[[3-(2,2-difluoropropyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile

C29H28F2N6O2S — CID 164871775

About 8-[2-[[3-(2,2-difluoropropyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile

8-[2-[[3-(2,2-difluoropropyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile (PubChem CID 164871775) has the molecular formula C29H28F2N6O2S and a molecular weight of 562.65 g/mol. Its IUPAC name is 8-[2-[[3-(2,2-difluoropropyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile.

Molecular Properties

• Compound Name: 8-[2-[[3-(2,2-difluoropropyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile
• PubChem CID: 164871775
• Molecular Formula: C29H28F2N6O2S
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.20
• IUPAC Name: 8-[2-[[3-(2,2-difluoropropyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile
• SMILES: CC(F)(F)Cn1ccc(=O)n(Cc2cc3nccc(-c4cc(C#N)cc5c4N([C@H]4CCNC4)CCC5)c3s2)c1=O
• InChI: InChI=1S/C29H28F2N6O2S/c1-29(30,31)17-35-10-6-25(38)37(28(35)39)16-21-13-24-27(40-21)22(5-8-34-24)23-12-18(14-32)11-19-3-2-9-36(26(19)23)20-4-7-33-15-20/h5-6,8,10-13,20,33H,2-4,7,9,15-17H2,1H3/t20-/m0/s1
• InChIKey: ZAGLKQNKYRETCV-FQEVSTJZSA-N
• XLogP: 3.98
• TPSA: 95.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[2-[[3-(2,2-difluoropropyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?

The IUPAC name of 8-[2-[[3-(2,2-difluoropropyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile (CID 164871775) is 8-[2-[[3-(2,2-difluoropropyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile.

What is the SMILES notation for 8-[2-[[3-(2,2-difluoropropyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?

The canonical SMILES for 8-[2-[[3-(2,2-difluoropropyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile is CC(F)(F)Cn1ccc(=O)n(Cc2cc3nccc(-c4cc(C#N)cc5c4N([C@H]4CCNC4)CCC5)c3s2)c1=O.

What is the InChIKey of 8-[2-[[3-(2,2-difluoropropyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?

The InChIKey is ZAGLKQNKYRETCV-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H28F2N6O2S/c1-29(30,31)17-35-10-6-25(38)37(28(35)39)16-21-13-24-27(40-21)22(5-8-34-24)23-12-18(14-32)11-19-3-2-9-36(26(19)23)20-4-7-33-15-20/h5-6,8,10-13,20,33H,2-4,7,9,15-17H2,1H3/t20-/m0/s1.

What are the key properties of 8-[2-[[3-(2,2-difluoropropyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?

8-[2-[[3-(2,2-difluoropropyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile has a molecular weight of 562.65 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[[3-(2,2-difluoropropyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile is sourced from PubChem (CID 164871775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).