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

C34H51FN8O4S — CID 166150609

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

5-fluoro-2-[4-[(3S)-3-[[7-(piperazin-1-ylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide (PubChem CID 166150609) has the molecular formula C34H51FN8O4S and a molecular weight of 686.90 g/mol. Its IUPAC name is 5-fluoro-2-[4-[(3S)-3-[[7-(piperazin-1-ylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide.

Molecular Properties

• Compound Name: 5-fluoro-2-[4-[(3S)-3-[[7-(piperazin-1-ylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
• PubChem CID: 166150609
• Molecular Formula: C34H51FN8O4S
• Molecular Weight: 686.90 g/mol
• Exact Mass: 686.37
• IUPAC Name: 5-fluoro-2-[4-[(3S)-3-[[7-(piperazin-1-ylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
• SMILES: CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC[C@@H](CN2CC3(CCC(NS(=O)(=O)N4CCNCC4)CC3)C2)C1)C(C)C
• InChI: InChI=1S/C34H51FN8O4S/c1-24(2)43(25(3)4)33(44)29-17-27(35)5-6-30(29)47-31-18-37-23-38-32(31)41-14-9-26(20-41)19-40-21-34(22-40)10-7-28(8-11-34)39-48(45,46)42-15-12-36-13-16-42/h5-6,17-18,23-26,28,36,39H,7-16,19-22H2,1-4H3/t26-/m0/s1
• InChIKey: JSCWPOZBLAXCJP-SANMLTNESA-N
• XLogP: 3.48
• TPSA: 123.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.90
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-fluoro-2-[4-[(3S)-3-[[7-(piperazin-1-ylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide (CID 166150609) is 5-fluoro-2-[4-[(3S)-3-[[7-(piperazin-1-ylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide.

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

The canonical SMILES for 5-fluoro-2-[4-[(3S)-3-[[7-(piperazin-1-ylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC[C@@H](CN2CC3(CCC(NS(=O)(=O)N4CCNCC4)CC3)C2)C1)C(C)C.

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

The InChIKey is JSCWPOZBLAXCJP-SANMLTNESA-N. The full InChI is InChI=1S/C34H51FN8O4S/c1-24(2)43(25(3)4)33(44)29-17-27(35)5-6-30(29)47-31-18-37-23-38-32(31)41-14-9-26(20-41)19-40-21-34(22-40)10-7-28(8-11-34)39-48(45,46)42-15-12-36-13-16-42/h5-6,17-18,23-26,28,36,39H,7-16,19-22H2,1-4H3/t26-/m0/s1.

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

5-fluoro-2-[4-[(3S)-3-[[7-(piperazin-1-ylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide has a molecular weight of 686.90 g/mol, XLogP of 3.48, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[4-[(3S)-3-[[7-(piperazin-1-ylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 166150609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).