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

C33H35F5N8O2S — CID 176883325

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

2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)-1-benzothiophene-3-carbonitrile (PubChem CID 176883325) has the molecular formula C33H35F5N8O2S and a molecular weight of 702.75 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,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)-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,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)-1-benzothiophene-3-carbonitrile
• PubChem CID: 176883325
• Molecular Formula: C33H35F5N8O2S
• Molecular Weight: 702.75 g/mol
• Exact Mass: 702.25
• IUPAC Name: 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)-1-benzothiophene-3-carbonitrile
• SMILES: COc1nc(-c2c(C(F)(F)F)ccc3sc(N)c(C#N)c23)c(F)c2nc(OC[C@]3(C)CN(C)CC[C@@H]3CF)nc(N3C[C@H]4CC[C@@H](C3)N4)c12
• InChI: InChI=1S/C33H35F5N8O2S/c1-32(14-45(2)9-8-16(32)10-34)15-48-31-43-27-24(29(44-31)46-12-17-4-5-18(13-46)41-17)30(47-3)42-26(25(27)35)23-20(33(36,37)38)6-7-21-22(23)19(11-39)28(40)49-21/h6-7,16-18,41H,4-5,8-10,12-15,40H2,1-3H3/t16-,17-,18+,32+/m1/s1
• InChIKey: ZPALYOKNUFKMDP-YYKIKGOLSA-N
• XLogP: 5.77
• TPSA: 125.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.75
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)-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,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)-1-benzothiophene-3-carbonitrile (CID 176883325) is 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)-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,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)-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,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)-1-benzothiophene-3-carbonitrile is COc1nc(-c2c(C(F)(F)F)ccc3sc(N)c(C#N)c23)c(F)c2nc(OC[C@]3(C)CN(C)CC[C@@H]3CF)nc(N3C[C@H]4CC[C@@H](C3)N4)c12.

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

The InChIKey is ZPALYOKNUFKMDP-YYKIKGOLSA-N. The full InChI is InChI=1S/C33H35F5N8O2S/c1-32(14-45(2)9-8-16(32)10-34)15-48-31-43-27-24(29(44-31)46-12-17-4-5-18(13-46)41-17)30(47-3)42-26(25(27)35)23-20(33(36,37)38)6-7-21-22(23)19(11-39)28(40)49-21/h6-7,16-18,41H,4-5,8-10,12-15,40H2,1-3H3/t16-,17-,18+,32+/m1/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,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)-1-benzothiophene-3-carbonitrile has a molecular weight of 702.75 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 11 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,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176883325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).