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

C31H44FN7O5S — CID 166131493

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

N-cyclopropyl-5-fluoro-2-[4-[7-[[(2R,5S)-5-(methylsulfamoylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide (PubChem CID 166131493) has the molecular formula C31H44FN7O5S and a molecular weight of 645.80 g/mol. Its IUPAC name is N-cyclopropyl-5-fluoro-2-[4-[7-[[(2R,5S)-5-(methylsulfamoylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-5-fluoro-2-[4-[7-[[(2R,5S)-5-(methylsulfamoylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
• PubChem CID: 166131493
• Molecular Formula: C31H44FN7O5S
• Molecular Weight: 645.80 g/mol
• Exact Mass: 645.31
• IUPAC Name: N-cyclopropyl-5-fluoro-2-[4-[7-[[(2R,5S)-5-(methylsulfamoylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
• SMILES: CNS(=O)(=O)N[C@H]1CC[C@H](CN2CCC3(CC2)CN(c2ncncc2Oc2ccc(F)cc2C(=O)N(C(C)C)C2CC2)C3)OC1
• InChI: InChI=1S/C31H44FN7O5S/c1-21(2)39(24-6-7-24)30(40)26-14-22(32)4-9-27(26)44-28-15-34-20-35-29(28)38-18-31(19-38)10-12-37(13-11-31)16-25-8-5-23(17-43-25)36-45(41,42)33-3/h4,9,14-15,20-21,23-25,33,36H,5-8,10-13,16-19H2,1-3H3/t23-,25+/m0/s1
• InChIKey: KJMVZTYUUMIEIB-UKILVPOCSA-N
• XLogP: 2.92
• TPSA: 129.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.80
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-5-fluoro-2-[4-[7-[[(2R,5S)-5-(methylsulfamoylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide (CID 166131493) is N-cyclopropyl-5-fluoro-2-[4-[7-[[(2R,5S)-5-(methylsulfamoylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide.

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

The canonical SMILES for N-cyclopropyl-5-fluoro-2-[4-[7-[[(2R,5S)-5-(methylsulfamoylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide is CNS(=O)(=O)N[C@H]1CC[C@H](CN2CCC3(CC2)CN(c2ncncc2Oc2ccc(F)cc2C(=O)N(C(C)C)C2CC2)C3)OC1.

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

The InChIKey is KJMVZTYUUMIEIB-UKILVPOCSA-N. The full InChI is InChI=1S/C31H44FN7O5S/c1-21(2)39(24-6-7-24)30(40)26-14-22(32)4-9-27(26)44-28-15-34-20-35-29(28)38-18-31(19-38)10-12-37(13-11-31)16-25-8-5-23(17-43-25)36-45(41,42)33-3/h4,9,14-15,20-21,23-25,33,36H,5-8,10-13,16-19H2,1-3H3/t23-,25+/m0/s1.

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

N-cyclopropyl-5-fluoro-2-[4-[7-[[(2R,5S)-5-(methylsulfamoylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide has a molecular weight of 645.80 g/mol, XLogP of 2.92, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-5-fluoro-2-[4-[7-[[(2R,5S)-5-(methylsulfamoylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 166131493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).