5'-methyl-2'-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[cyclopentane-1,6'-thieno[2,3-c]pyrrole]-4'-one

C25H28F3N7O3S2 — CID 169025839

About 5'-methyl-2'-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[cyclopentane-1,6'-thieno[2,3-c]pyrrole]-4'-one

5'-methyl-2'-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[cyclopentane-1,6'-thieno[2,3-c]pyrrole]-4'-one (PubChem CID 169025839) has the molecular formula C25H28F3N7O3S2 and a molecular weight of 595.67 g/mol. Its IUPAC name is 5'-methyl-2'-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[cyclopentane-1,6'-thieno[2,3-c]pyrrole]-4'-one.

Molecular Properties

• Compound Name: 5'-methyl-2'-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[cyclopentane-1,6'-thieno[2,3-c]pyrrole]-4'-one
• PubChem CID: 169025839
• Molecular Formula: C25H28F3N7O3S2
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.16
• IUPAC Name: 5'-methyl-2'-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[cyclopentane-1,6'-thieno[2,3-c]pyrrole]-4'-one
• SMILES: CN1C(=O)c2cc(-c3nc(NC4CCN(S(=O)(=O)c5cnn(C)c5)CC4)ncc3C(F)(F)F)sc2C12CCCC2
• InChI: InChI=1S/C25H28F3N7O3S2/c1-33-14-16(12-30-33)40(37,38)35-9-5-15(6-10-35)31-23-29-13-18(25(26,27)28)20(32-23)19-11-17-21(39-19)24(7-3-4-8-24)34(2)22(17)36/h11-15H,3-10H2,1-2H3,(H,29,31,32)
• InChIKey: PWSCRAUCHPRHGX-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5'-methyl-2'-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[cyclopentane-1,6'-thieno[2,3-c]pyrrole]-4'-one?

The IUPAC name of 5'-methyl-2'-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[cyclopentane-1,6'-thieno[2,3-c]pyrrole]-4'-one (CID 169025839) is 5'-methyl-2'-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[cyclopentane-1,6'-thieno[2,3-c]pyrrole]-4'-one.

What is the SMILES notation for 5'-methyl-2'-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[cyclopentane-1,6'-thieno[2,3-c]pyrrole]-4'-one?

The canonical SMILES for 5'-methyl-2'-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[cyclopentane-1,6'-thieno[2,3-c]pyrrole]-4'-one is CN1C(=O)c2cc(-c3nc(NC4CCN(S(=O)(=O)c5cnn(C)c5)CC4)ncc3C(F)(F)F)sc2C12CCCC2.

What is the InChIKey of 5'-methyl-2'-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[cyclopentane-1,6'-thieno[2,3-c]pyrrole]-4'-one?

The InChIKey is PWSCRAUCHPRHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O3S2/c1-33-14-16(12-30-33)40(37,38)35-9-5-15(6-10-35)31-23-29-13-18(25(26,27)28)20(32-23)19-11-17-21(39-19)24(7-3-4-8-24)34(2)22(17)36/h11-15H,3-10H2,1-2H3,(H,29,31,32).

What are the key properties of 5'-methyl-2'-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[cyclopentane-1,6'-thieno[2,3-c]pyrrole]-4'-one?

5'-methyl-2'-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[cyclopentane-1,6'-thieno[2,3-c]pyrrole]-4'-one has a molecular weight of 595.67 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-methyl-2'-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[cyclopentane-1,6'-thieno[2,3-c]pyrrole]-4'-one is sourced from PubChem (CID 169025839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).