5-fluoro-N,N-di(propan-2-yl)-2-[4-[(3S)-3-[[3-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide

C39H55FN8O5S — CID 166150892

About 5-fluoro-N,N-di(propan-2-yl)-2-[4-[(3S)-3-[[3-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide

5-fluoro-N,N-di(propan-2-yl)-2-[4-[(3S)-3-[[3-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide (PubChem CID 166150892) has the molecular formula C39H55FN8O5S and a molecular weight of 766.99 g/mol. Its IUPAC name is 5-fluoro-N,N-di(propan-2-yl)-2-[4-[(3S)-3-[[3-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-3,9-diazaspiro[5.5]undecan-9-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-[[3-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide
• PubChem CID: 166150892
• Molecular Formula: C39H55FN8O5S
• Molecular Weight: 766.99 g/mol
• Exact Mass: 766.40
• IUPAC Name: 5-fluoro-N,N-di(propan-2-yl)-2-[4-[(3S)-3-[[3-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide
• SMILES: C=CC(=O)N1C[C@@H]2C[C@H]1CN2S(=O)(=O)N1CCC2(CCN(C[C@@H]3CCN(c4ncncc4Oc4ccc(F)cc4C(=O)N(C(C)C)C(C)C)C3)CC2)CC1
• InChI: InChI=1S/C39H55FN8O5S/c1-6-36(49)46-24-32-20-31(46)25-47(32)54(51,52)45-17-12-39(13-18-45)10-15-43(16-11-39)22-29-9-14-44(23-29)37-35(21-41-26-42-37)53-34-8-7-30(40)19-33(34)38(50)48(27(2)3)28(4)5/h6-8,19,21,26-29,31-32H,1,9-18,20,22-25H2,2-5H3/t29-,31-,32-/m0/s1
• InChIKey: DKZZLQFYDRUECH-GOBOWQCMSA-N
• XLogP: 4.39
• TPSA: 122.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	766.99
LogP ≤ 5	4.39
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-[[3-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-3,9-diazaspiro[5.5]undecan-9-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-[[3-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide (CID 166150892) is 5-fluoro-N,N-di(propan-2-yl)-2-[4-[(3S)-3-[[3-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-3,9-diazaspiro[5.5]undecan-9-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-[[3-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-3,9-diazaspiro[5.5]undecan-9-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-[[3-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide is C=CC(=O)N1C[C@@H]2C[C@H]1CN2S(=O)(=O)N1CCC2(CCN(C[C@@H]3CCN(c4ncncc4Oc4ccc(F)cc4C(=O)N(C(C)C)C(C)C)C3)CC2)CC1.

What is the InChIKey of 5-fluoro-N,N-di(propan-2-yl)-2-[4-[(3S)-3-[[3-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide?

The InChIKey is DKZZLQFYDRUECH-GOBOWQCMSA-N. The full InChI is InChI=1S/C39H55FN8O5S/c1-6-36(49)46-24-32-20-31(46)25-47(32)54(51,52)45-17-12-39(13-18-45)10-15-43(16-11-39)22-29-9-14-44(23-29)37-35(21-41-26-42-37)53-34-8-7-30(40)19-33(34)38(50)48(27(2)3)28(4)5/h6-8,19,21,26-29,31-32H,1,9-18,20,22-25H2,2-5H3/t29-,31-,32-/m0/s1.

What are the key properties of 5-fluoro-N,N-di(propan-2-yl)-2-[4-[(3S)-3-[[3-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide?

5-fluoro-N,N-di(propan-2-yl)-2-[4-[(3S)-3-[[3-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide has a molecular weight of 766.99 g/mol, XLogP of 4.39, 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-[[3-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide is sourced from PubChem (CID 166150892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).