N-(3,3-difluorocyclobutyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide

C33H45F3N6O5S — CID 166131421

About N-(3,3-difluorocyclobutyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide

N-(3,3-difluorocyclobutyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 166131421) has the molecular formula C33H45F3N6O5S and a molecular weight of 694.82 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-(3,3-difluorocyclobutyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
• PubChem CID: 166131421
• Molecular Formula: C33H45F3N6O5S
• Molecular Weight: 694.82 g/mol
• Exact Mass: 694.31
• IUPAC Name: N-(3,3-difluorocyclobutyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
• SMILES: CCS(=O)(=O)N[C@@H]1CC[C@@H](CN2CCC3(CC2)CN(c2ncncc2Oc2ccc(F)cc2C(=O)N(C(C)C)C2CC(F)(F)C2)C3)OC1
• InChI: InChI=1S/C33H45F3N6O5S/c1-4-48(44,45)39-24-6-7-26(46-18-24)17-40-11-9-32(10-12-40)19-41(20-32)30-29(16-37-21-38-30)47-28-8-5-23(34)13-27(28)31(43)42(22(2)3)25-14-33(35,36)15-25/h5,8,13,16,21-22,24-26,39H,4,6-7,9-12,14-15,17-20H2,1-3H3/t24-,26+/m1/s1
• InChIKey: USEPRFPPBLLPPF-RSXGOPAZSA-N
• XLogP: 4.45
• TPSA: 117.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.82
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclobutyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide?

The IUPAC name of N-(3,3-difluorocyclobutyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide (CID 166131421) is N-(3,3-difluorocyclobutyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide.

What is the SMILES notation for N-(3,3-difluorocyclobutyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide?

The canonical SMILES for N-(3,3-difluorocyclobutyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide is CCS(=O)(=O)N[C@@H]1CC[C@@H](CN2CCC3(CC2)CN(c2ncncc2Oc2ccc(F)cc2C(=O)N(C(C)C)C2CC(F)(F)C2)C3)OC1.

What is the InChIKey of N-(3,3-difluorocyclobutyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide?

The InChIKey is USEPRFPPBLLPPF-RSXGOPAZSA-N. The full InChI is InChI=1S/C33H45F3N6O5S/c1-4-48(44,45)39-24-6-7-26(46-18-24)17-40-11-9-32(10-12-40)19-41(20-32)30-29(16-37-21-38-30)47-28-8-5-23(34)13-27(28)31(43)42(22(2)3)25-14-33(35,36)15-25/h5,8,13,16,21-22,24-26,39H,4,6-7,9-12,14-15,17-20H2,1-3H3/t24-,26+/m1/s1.

What are the key properties of N-(3,3-difluorocyclobutyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide?

N-(3,3-difluorocyclobutyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 694.82 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-difluorocyclobutyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 166131421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).