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

C32H44FN5O3 — CID 167204960

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

5-fluoro-2-[4-[3-[(9-oxo-3-azaspiro[5.5]undecan-3-yl)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide (PubChem CID 167204960) has the molecular formula C32H44FN5O3 and a molecular weight of 565.73 g/mol. Its IUPAC name is 5-fluoro-2-[4-[3-[(9-oxo-3-azaspiro[5.5]undecan-3-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-[(9-oxo-3-azaspiro[5.5]undecan-3-yl)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
• PubChem CID: 167204960
• Molecular Formula: C32H44FN5O3
• Molecular Weight: 565.73 g/mol
• Exact Mass: 565.34
• IUPAC Name: 5-fluoro-2-[4-[3-[(9-oxo-3-azaspiro[5.5]undecan-3-yl)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
• SMILES: CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(CN2CCC3(CCC(=O)CC3)CC2)C1)C(C)C
• InChI: InChI=1S/C32H44FN5O3/c1-22(2)38(23(3)4)31(40)27-17-25(33)5-6-28(27)41-29-18-34-21-35-30(29)37-14-9-24(20-37)19-36-15-12-32(13-16-36)10-7-26(39)8-11-32/h5-6,17-18,21-24H,7-16,19-20H2,1-4H3
• InChIKey: OGYFJVSZPYAZDM-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 78.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.73
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[3-[(9-oxo-3-azaspiro[5.5]undecan-3-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-[(9-oxo-3-azaspiro[5.5]undecan-3-yl)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide (CID 167204960) is 5-fluoro-2-[4-[3-[(9-oxo-3-azaspiro[5.5]undecan-3-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-[(9-oxo-3-azaspiro[5.5]undecan-3-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-[(9-oxo-3-azaspiro[5.5]undecan-3-yl)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(CN2CCC3(CCC(=O)CC3)CC2)C1)C(C)C.

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

The InChIKey is OGYFJVSZPYAZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN5O3/c1-22(2)38(23(3)4)31(40)27-17-25(33)5-6-28(27)41-29-18-34-21-35-30(29)37-14-9-24(20-37)19-36-15-12-32(13-16-36)10-7-26(39)8-11-32/h5-6,17-18,21-24H,7-16,19-20H2,1-4H3.

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

5-fluoro-2-[4-[3-[(9-oxo-3-azaspiro[5.5]undecan-3-yl)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide has a molecular weight of 565.73 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[4-[3-[(9-oxo-3-azaspiro[5.5]undecan-3-yl)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 167204960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).