2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C31H31F3N8OS — CID 176883347

About 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 176883347) has the molecular formula C31H31F3N8OS and a molecular weight of 620.71 g/mol. Its IUPAC name is 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 176883347
• Molecular Formula: C31H31F3N8OS
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.23
• IUPAC Name: 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CN1CC/C(=C\F)[C@](C)(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cnc(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n2)C1
• InChI: InChI=1S/C31H31F3N8OS/c1-31(14-41(2)8-7-16(31)9-32)15-43-30-39-26-21(29(40-30)42-12-17-3-4-18(13-42)38-17)11-37-25(24(26)34)19-5-6-22(33)27-23(19)20(10-35)28(36)44-27/h5-6,9,11,17-18,38H,3-4,7-8,12-15,36H2,1-2H3/b16-9+/t17-,18+,31-/m0/s1
• InChIKey: SKEHJIYKFOGDFW-BVCDPGQMSA-N
• XLogP: 5.15
• TPSA: 116.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 176883347) is 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CN1CC/C(=C\F)[C@](C)(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cnc(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n2)C1.

What is the InChIKey of 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is SKEHJIYKFOGDFW-BVCDPGQMSA-N. The full InChI is InChI=1S/C31H31F3N8OS/c1-31(14-41(2)8-7-16(31)9-32)15-43-30-39-26-21(29(40-30)42-12-17-3-4-18(13-42)38-17)11-37-25(24(26)34)19-5-6-22(33)27-23(19)20(10-35)28(36)44-27/h5-6,9,11,17-18,38H,3-4,7-8,12-15,36H2,1-2H3/b16-9+/t17-,18+,31-/m0/s1.

What are the key properties of 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 620.71 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176883347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).