5-fluoro-2-[4-[3-[[4-imino-3-(2,2,2-trifluoroethanimidoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide

C33H44F4N8O2 — CID 167205428

About 5-fluoro-2-[4-[3-[[4-imino-3-(2,2,2-trifluoroethanimidoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide

5-fluoro-2-[4-[3-[[4-imino-3-(2,2,2-trifluoroethanimidoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide (PubChem CID 167205428) has the molecular formula C33H44F4N8O2 and a molecular weight of 660.76 g/mol. Its IUPAC name is 5-fluoro-2-[4-[3-[[4-imino-3-(2,2,2-trifluoroethanimidoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide.

Molecular Properties

• Compound Name: 5-fluoro-2-[4-[3-[[4-imino-3-(2,2,2-trifluoroethanimidoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
• PubChem CID: 167205428
• Molecular Formula: C33H44F4N8O2
• Molecular Weight: 660.76 g/mol
• Exact Mass: 660.35
• IUPAC Name: 5-fluoro-2-[4-[3-[[4-imino-3-(2,2,2-trifluoroethanimidoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
• SMILES: [H]/N=C1\CC2(CCN(CC3CCN(c4ncncc4Oc4ccc(F)cc4C(=O)N(C(C)C)C(C)C)C3)CC2)CCN1/C(=N/[H])C(F)(F)F
• InChI: InChI=1S/C33H44F4N8O2/c1-21(2)45(22(3)4)30(46)25-15-24(34)5-6-26(25)47-27-17-40-20-41-29(27)43-11-7-23(19-43)18-42-12-8-32(9-13-42)10-14-44(28(38)16-32)31(39)33(35,36)37/h5-6,15,17,20-23,38-39H,7-14,16,18-19H2,1-4H3/b38-28+,39-31+
• InChIKey: BDLNSFYSGDGXRX-YETQPFLISA-N
• XLogP: 6.19
• TPSA: 112.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.76
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[3-[[4-imino-3-(2,2,2-trifluoroethanimidoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide?

The IUPAC name of 5-fluoro-2-[4-[3-[[4-imino-3-(2,2,2-trifluoroethanimidoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide (CID 167205428) is 5-fluoro-2-[4-[3-[[4-imino-3-(2,2,2-trifluoroethanimidoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide.

What is the SMILES notation for 5-fluoro-2-[4-[3-[[4-imino-3-(2,2,2-trifluoroethanimidoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide?

The canonical SMILES for 5-fluoro-2-[4-[3-[[4-imino-3-(2,2,2-trifluoroethanimidoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide is [H]/N=C1\CC2(CCN(CC3CCN(c4ncncc4Oc4ccc(F)cc4C(=O)N(C(C)C)C(C)C)C3)CC2)CCN1/C(=N/[H])C(F)(F)F.

What is the InChIKey of 5-fluoro-2-[4-[3-[[4-imino-3-(2,2,2-trifluoroethanimidoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide?

The InChIKey is BDLNSFYSGDGXRX-YETQPFLISA-N. The full InChI is InChI=1S/C33H44F4N8O2/c1-21(2)45(22(3)4)30(46)25-15-24(34)5-6-26(25)47-27-17-40-20-41-29(27)43-11-7-23(19-43)18-42-12-8-32(9-13-42)10-14-44(28(38)16-32)31(39)33(35,36)37/h5-6,15,17,20-23,38-39H,7-14,16,18-19H2,1-4H3/b38-28+,39-31+.

What are the key properties of 5-fluoro-2-[4-[3-[[4-imino-3-(2,2,2-trifluoroethanimidoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide?

5-fluoro-2-[4-[3-[[4-imino-3-(2,2,2-trifluoroethanimidoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide has a molecular weight of 660.76 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[4-[3-[[4-imino-3-(2,2,2-trifluoroethanimidoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 167205428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).