5-fluoro-N,N-di(propan-2-yl)-2-[4-[(3S)-3-[[7-[(2-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide

C38H53FN8O5S — CID 166150962

About 5-fluoro-N,N-di(propan-2-yl)-2-[4-[(3S)-3-[[7-[(2-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide

5-fluoro-N,N-di(propan-2-yl)-2-[4-[(3S)-3-[[7-[(2-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide (PubChem CID 166150962) has the molecular formula C38H53FN8O5S and a molecular weight of 752.96 g/mol. Its IUPAC name is 5-fluoro-N,N-di(propan-2-yl)-2-[4-[(3S)-3-[[7-[(2-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide.

Molecular Properties

• Compound Name: 5-fluoro-N,N-di(propan-2-yl)-2-[4-[(3S)-3-[[7-[(2-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide
• PubChem CID: 166150962
• Molecular Formula: C38H53FN8O5S
• Molecular Weight: 752.96 g/mol
• Exact Mass: 752.38
• IUPAC Name: 5-fluoro-N,N-di(propan-2-yl)-2-[4-[(3S)-3-[[7-[(2-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide
• SMILES: C=CC(=O)N1CC2CN(S(=O)(=O)N3CCC4(CC3)CN(C[C@@H]3CCN(c5ncncc5Oc5ccc(F)cc5C(=O)N(C(C)C)C(C)C)C3)C4)CC2C1
• InChI: InChI=1S/C38H53FN8O5S/c1-6-35(48)44-19-29-21-46(22-30(29)20-44)53(50,51)45-13-10-38(11-14-45)23-42(24-38)17-28-9-12-43(18-28)36-34(16-40-25-41-36)52-33-8-7-31(39)15-32(33)37(49)47(26(2)3)27(4)5/h6-8,15-16,25-30H,1,9-14,17-24H2,2-5H3/t28-,29?,30?/m0/s1
• InChIKey: FLDOLTRGCPMNMH-ZMTVJDMPSA-N
• XLogP: 3.71
• TPSA: 122.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.96
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N,N-di(propan-2-yl)-2-[4-[(3S)-3-[[7-[(2-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide?

The IUPAC name of 5-fluoro-N,N-di(propan-2-yl)-2-[4-[(3S)-3-[[7-[(2-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide (CID 166150962) is 5-fluoro-N,N-di(propan-2-yl)-2-[4-[(3S)-3-[[7-[(2-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide.

What is the SMILES notation for 5-fluoro-N,N-di(propan-2-yl)-2-[4-[(3S)-3-[[7-[(2-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide?

The canonical SMILES for 5-fluoro-N,N-di(propan-2-yl)-2-[4-[(3S)-3-[[7-[(2-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide is C=CC(=O)N1CC2CN(S(=O)(=O)N3CCC4(CC3)CN(C[C@@H]3CCN(c5ncncc5Oc5ccc(F)cc5C(=O)N(C(C)C)C(C)C)C3)C4)CC2C1.

What is the InChIKey of 5-fluoro-N,N-di(propan-2-yl)-2-[4-[(3S)-3-[[7-[(2-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide?

The InChIKey is FLDOLTRGCPMNMH-ZMTVJDMPSA-N. The full InChI is InChI=1S/C38H53FN8O5S/c1-6-35(48)44-19-29-21-46(22-30(29)20-44)53(50,51)45-13-10-38(11-14-45)23-42(24-38)17-28-9-12-43(18-28)36-34(16-40-25-41-36)52-33-8-7-31(39)15-32(33)37(49)47(26(2)3)27(4)5/h6-8,15-16,25-30H,1,9-14,17-24H2,2-5H3/t28-,29?,30?/m0/s1.

What are the key properties of 5-fluoro-N,N-di(propan-2-yl)-2-[4-[(3S)-3-[[7-[(2-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide?

5-fluoro-N,N-di(propan-2-yl)-2-[4-[(3S)-3-[[7-[(2-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide has a molecular weight of 752.96 g/mol, XLogP of 3.71, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N,N-di(propan-2-yl)-2-[4-[(3S)-3-[[7-[(2-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide is sourced from PubChem (CID 166150962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).