7-amino-8a-ethyl-2-[2-[[(3R,4S)-3-methyl-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one

C26H31F3N8O3S2 — CID 168857308

About 7-amino-8a-ethyl-2-[2-[[(3R,4S)-3-methyl-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one

7-amino-8a-ethyl-2-[2-[[(3R,4S)-3-methyl-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one (PubChem CID 168857308) has the molecular formula C26H31F3N8O3S2 and a molecular weight of 624.72 g/mol. Its IUPAC name is 7-amino-8a-ethyl-2-[2-[[(3R,4S)-3-methyl-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one.

Molecular Properties

• Compound Name: 7-amino-8a-ethyl-2-[2-[[(3R,4S)-3-methyl-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one
• PubChem CID: 168857308
• Molecular Formula: C26H31F3N8O3S2
• Molecular Weight: 624.72 g/mol
• Exact Mass: 624.19
• IUPAC Name: 7-amino-8a-ethyl-2-[2-[[(3R,4S)-3-methyl-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one
• SMILES: CCC12CC(N)CN1C(=O)c1cc(-c3nc(N[C@H]4CCN(S(=O)(=O)c5cnn(C)c5)C[C@H]4C)ncc3C(F)(F)F)sc12
• InChI: InChI=1S/C26H31F3N8O3S2/c1-4-25-8-15(30)12-37(25)23(38)17-7-20(41-22(17)25)21-18(26(27,28)29)10-31-24(34-21)33-19-5-6-36(11-14(19)2)42(39,40)16-9-32-35(3)13-16/h7,9-10,13-15,19H,4-6,8,11-12,30H2,1-3H3,(H,31,33,34)/t14-,15?,19+,25?/m1/s1
• InChIKey: IKZYDQBAIYQUGO-QEDWTKFKSA-N
• XLogP: 3.26
• TPSA: 139.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.72
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-amino-8a-ethyl-2-[2-[[(3R,4S)-3-methyl-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one?

The IUPAC name of 7-amino-8a-ethyl-2-[2-[[(3R,4S)-3-methyl-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one (CID 168857308) is 7-amino-8a-ethyl-2-[2-[[(3R,4S)-3-methyl-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one.

What is the SMILES notation for 7-amino-8a-ethyl-2-[2-[[(3R,4S)-3-methyl-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one?

The canonical SMILES for 7-amino-8a-ethyl-2-[2-[[(3R,4S)-3-methyl-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one is CCC12CC(N)CN1C(=O)c1cc(-c3nc(N[C@H]4CCN(S(=O)(=O)c5cnn(C)c5)C[C@H]4C)ncc3C(F)(F)F)sc12.

What is the InChIKey of 7-amino-8a-ethyl-2-[2-[[(3R,4S)-3-methyl-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one?

The InChIKey is IKZYDQBAIYQUGO-QEDWTKFKSA-N. The full InChI is InChI=1S/C26H31F3N8O3S2/c1-4-25-8-15(30)12-37(25)23(38)17-7-20(41-22(17)25)21-18(26(27,28)29)10-31-24(34-21)33-19-5-6-36(11-14(19)2)42(39,40)16-9-32-35(3)13-16/h7,9-10,13-15,19H,4-6,8,11-12,30H2,1-3H3,(H,31,33,34)/t14-,15?,19+,25?/m1/s1.

What are the key properties of 7-amino-8a-ethyl-2-[2-[[(3R,4S)-3-methyl-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one?

7-amino-8a-ethyl-2-[2-[[(3R,4S)-3-methyl-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one has a molecular weight of 624.72 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-8a-ethyl-2-[2-[[(3R,4S)-3-methyl-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one is sourced from PubChem (CID 168857308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).