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

C31H44F3N7O5S — CID 166131404

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

N-(2,2-difluoroethyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfamoylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 166131404) has the molecular formula C31H44F3N7O5S and a molecular weight of 683.80 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfamoylamino)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-(2,2-difluoroethyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfamoylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
• PubChem CID: 166131404
• Molecular Formula: C31H44F3N7O5S
• Molecular Weight: 683.80 g/mol
• Exact Mass: 683.31
• IUPAC Name: N-(2,2-difluoroethyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfamoylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
• SMILES: CCNS(=O)(=O)N[C@@H]1CC[C@@H](CN2CCC3(CC2)CN(c2ncncc2Oc2ccc(F)cc2C(=O)N(CC(F)F)C(C)C)C3)OC1
• InChI: InChI=1S/C31H44F3N7O5S/c1-4-37-47(43,44)38-23-6-7-24(45-17-23)15-39-11-9-31(10-12-39)18-40(19-31)29-27(14-35-20-36-29)46-26-8-5-22(32)13-25(26)30(42)41(21(2)3)16-28(33)34/h5,8,13-14,20-21,23-24,28,37-38H,4,6-7,9-12,15-19H2,1-3H3/t23-,24+/m1/s1
• InChIKey: VKOLEKIKNDNQDQ-RPWUZVMVSA-N
• XLogP: 3.42
• TPSA: 129.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.80
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfamoylamino)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-(2,2-difluoroethyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfamoylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide (CID 166131404) is N-(2,2-difluoroethyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfamoylamino)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-(2,2-difluoroethyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfamoylamino)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-(2,2-difluoroethyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfamoylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide is CCNS(=O)(=O)N[C@@H]1CC[C@@H](CN2CCC3(CC2)CN(c2ncncc2Oc2ccc(F)cc2C(=O)N(CC(F)F)C(C)C)C3)OC1.

What is the InChIKey of N-(2,2-difluoroethyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfamoylamino)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 VKOLEKIKNDNQDQ-RPWUZVMVSA-N. The full InChI is InChI=1S/C31H44F3N7O5S/c1-4-37-47(43,44)38-23-6-7-24(45-17-23)15-39-11-9-31(10-12-39)18-40(19-31)29-27(14-35-20-36-29)46-26-8-5-22(32)13-25(26)30(42)41(21(2)3)16-28(33)34/h5,8,13-14,20-21,23-24,28,37-38H,4,6-7,9-12,15-19H2,1-3H3/t23-,24+/m1/s1.

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

N-(2,2-difluoroethyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfamoylamino)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 683.80 g/mol, XLogP of 3.42, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoroethyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfamoylamino)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 166131404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).