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

C36H47FN6O5S — CID 166131438

IUPACN-ethyl-5-fluoro-2-[4-[7-[[(2S,5R)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](NS(=O)(=O)c4ccc(C)cc4)CO3)CC2)C1)C(C)C
InChIInChI=1S/C36H47FN6O5S/c1-5-43(25(2)3)35(44)31-18-27(37)8-13-32(31)48-33-19-38-24-39-34(33)42-22-36(23-42)14-16-41(17-15-36)20-29-10-9-28(21-47-29)40-49(45,46)30-11-6-26(4)7-12-30/h6-8,11-13,18-19,24-25,28-29,40H,5,9-10,14-17,20-23H2,1-4H3/t28-,29+/m1/s1
InChIKeyILSOHAILYUYIJX-WDYNHAJCSA-N
MW694.87 g/mol
LogP5.02
Rot. Bonds11

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

N-ethyl-5-fluoro-2-[4-[7-[[(2S,5R)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide (PubChem CID 166131438) has the molecular formula C36H47FN6O5S and a molecular weight of 694.87 g/mol. Its IUPAC name is N-ethyl-5-fluoro-2-[4-[7-[[(2S,5R)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-ethyl-5-fluoro-2-[4-[7-[[(2S,5R)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
PubChem CID166131438
Molecular FormulaC36H47FN6O5S
Molecular Weight694.87 g/mol
Exact Mass694.33
IUPAC NameN-ethyl-5-fluoro-2-[4-[7-[[(2S,5R)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](NS(=O)(=O)c4ccc(C)cc4)CO3)CC2)C1)C(C)C
InChIInChI=1S/C36H47FN6O5S/c1-5-43(25(2)3)35(44)31-18-27(37)8-13-32(31)48-33-19-38-24-39-34(33)42-22-36(23-42)14-16-41(17-15-36)20-29-10-9-28(21-47-29)40-49(45,46)30-11-6-26(4)7-12-30/h6-8,11-13,18-19,24-25,28-29,40H,5,9-10,14-17,20-23H2,1-4H3/t28-,29+/m1/s1
InChIKeyILSOHAILYUYIJX-WDYNHAJCSA-N
XLogP5.02
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.87
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-ethyl-5-fluoro-2-[4-[7-[[(2S,5R)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-2-[4-[7-[[(2S,5R)-5-[(4-methylphenyl)sulfonylamino]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-ethyl-5-fluoro-2-[4-[7-[[(2S,5R)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide (CID 166131438) is N-ethyl-5-fluoro-2-[4-[7-[[(2S,5R)-5-[(4-methylphenyl)sulfonylamino]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-ethyl-5-fluoro-2-[4-[7-[[(2S,5R)-5-[(4-methylphenyl)sulfonylamino]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-ethyl-5-fluoro-2-[4-[7-[[(2S,5R)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](NS(=O)(=O)c4ccc(C)cc4)CO3)CC2)C1)C(C)C.
What is the InChIKey of N-ethyl-5-fluoro-2-[4-[7-[[(2S,5R)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?
The InChIKey is ILSOHAILYUYIJX-WDYNHAJCSA-N. The full InChI is InChI=1S/C36H47FN6O5S/c1-5-43(25(2)3)35(44)31-18-27(37)8-13-32(31)48-33-19-38-24-39-34(33)42-22-36(23-42)14-16-41(17-15-36)20-29-10-9-28(21-47-29)40-49(45,46)30-11-6-26(4)7-12-30/h6-8,11-13,18-19,24-25,28-29,40H,5,9-10,14-17,20-23H2,1-4H3/t28-,29+/m1/s1.
What are the key properties of N-ethyl-5-fluoro-2-[4-[7-[[(2S,5R)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?
N-ethyl-5-fluoro-2-[4-[7-[[(2S,5R)-5-[(4-methylphenyl)sulfonylamino]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 694.87 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-fluoro-2-[4-[7-[[(2S,5R)-5-[(4-methylphenyl)sulfonylamino]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 166131438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).