2-[4-[(3S)-3-[[7-(4-aminophenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide

C35H46FN7O4S — CID 166150927

About 2-[4-[(3S)-3-[[7-(4-aminophenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide

2-[4-[(3S)-3-[[7-(4-aminophenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide (PubChem CID 166150927) has the molecular formula C35H46FN7O4S and a molecular weight of 679.86 g/mol. Its IUPAC name is 2-[4-[(3S)-3-[[7-(4-aminophenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-[4-[(3S)-3-[[7-(4-aminophenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
• PubChem CID: 166150927
• Molecular Formula: C35H46FN7O4S
• Molecular Weight: 679.86 g/mol
• Exact Mass: 679.33
• IUPAC Name: 2-[4-[(3S)-3-[[7-(4-aminophenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
• SMILES: CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC[C@@H](CN2CC3(CCN(S(=O)(=O)c4ccc(N)cc4)CC3)C2)C1)C(C)C
• InChI: InChI=1S/C35H46FN7O4S/c1-24(2)43(25(3)4)34(44)30-17-27(36)5-10-31(30)47-32-18-38-23-39-33(32)41-14-11-26(20-41)19-40-21-35(22-40)12-15-42(16-13-35)48(45,46)29-8-6-28(37)7-9-29/h5-10,17-18,23-26H,11-16,19-22,37H2,1-4H3/t26-/m0/s1
• InChIKey: UJJJKVLXQWLHCL-SANMLTNESA-N
• XLogP: 4.86
• TPSA: 125.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.86
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-[[7-(4-aminophenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?

The IUPAC name of 2-[4-[(3S)-3-[[7-(4-aminophenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide (CID 166150927) is 2-[4-[(3S)-3-[[7-(4-aminophenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide.

What is the SMILES notation for 2-[4-[(3S)-3-[[7-(4-aminophenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?

The canonical SMILES for 2-[4-[(3S)-3-[[7-(4-aminophenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC[C@@H](CN2CC3(CCN(S(=O)(=O)c4ccc(N)cc4)CC3)C2)C1)C(C)C.

What is the InChIKey of 2-[4-[(3S)-3-[[7-(4-aminophenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?

The InChIKey is UJJJKVLXQWLHCL-SANMLTNESA-N. The full InChI is InChI=1S/C35H46FN7O4S/c1-24(2)43(25(3)4)34(44)30-17-27(36)5-10-31(30)47-32-18-38-23-39-33(32)41-14-11-26(20-41)19-40-21-35(22-40)12-15-42(16-13-35)48(45,46)29-8-6-28(37)7-9-29/h5-10,17-18,23-26H,11-16,19-22,37H2,1-4H3/t26-/m0/s1.

What are the key properties of 2-[4-[(3S)-3-[[7-(4-aminophenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?

2-[4-[(3S)-3-[[7-(4-aminophenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide has a molecular weight of 679.86 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3S)-3-[[7-(4-aminophenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 166150927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).