N-ethyl-2-[4-[(3S)-3-[[6-(ethylsulfonylamino)-2-azaspiro[3.3]heptan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide

C29H41FN6O4S — CID 172794202

About N-ethyl-2-[4-[(3S)-3-[[6-(ethylsulfonylamino)-2-azaspiro[3.3]heptan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide

N-ethyl-2-[4-[(3S)-3-[[6-(ethylsulfonylamino)-2-azaspiro[3.3]heptan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 172794202) has the molecular formula C29H41FN6O4S and a molecular weight of 588.75 g/mol. Its IUPAC name is N-ethyl-2-[4-[(3S)-3-[[6-(ethylsulfonylamino)-2-azaspiro[3.3]heptan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-ethyl-2-[4-[(3S)-3-[[6-(ethylsulfonylamino)-2-azaspiro[3.3]heptan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
• PubChem CID: 172794202
• Molecular Formula: C29H41FN6O4S
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.29
• IUPAC Name: N-ethyl-2-[4-[(3S)-3-[[6-(ethylsulfonylamino)-2-azaspiro[3.3]heptan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
• SMILES: CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC[C@@H](CN2CC3(CC(NS(=O)(=O)CC)C3)C2)C1)C(C)C
• InChI: InChI=1S/C29H41FN6O4S/c1-5-36(20(3)4)28(37)24-11-22(30)7-8-25(24)40-26-14-31-19-32-27(26)35-10-9-21(16-35)15-34-17-29(18-34)12-23(13-29)33-41(38,39)6-2/h7-8,11,14,19-21,23,33H,5-6,9-10,12-13,15-18H2,1-4H3/t21-/m0/s1
• InChIKey: PZAKYWPEVNQQDN-NRFANRHFSA-N
• XLogP: 3.51
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[(3S)-3-[[6-(ethylsulfonylamino)-2-azaspiro[3.3]heptan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide?

The IUPAC name of N-ethyl-2-[4-[(3S)-3-[[6-(ethylsulfonylamino)-2-azaspiro[3.3]heptan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide (CID 172794202) is N-ethyl-2-[4-[(3S)-3-[[6-(ethylsulfonylamino)-2-azaspiro[3.3]heptan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide.

What is the SMILES notation for N-ethyl-2-[4-[(3S)-3-[[6-(ethylsulfonylamino)-2-azaspiro[3.3]heptan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide?

The canonical SMILES for N-ethyl-2-[4-[(3S)-3-[[6-(ethylsulfonylamino)-2-azaspiro[3.3]heptan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC[C@@H](CN2CC3(CC(NS(=O)(=O)CC)C3)C2)C1)C(C)C.

What is the InChIKey of N-ethyl-2-[4-[(3S)-3-[[6-(ethylsulfonylamino)-2-azaspiro[3.3]heptan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide?

The InChIKey is PZAKYWPEVNQQDN-NRFANRHFSA-N. The full InChI is InChI=1S/C29H41FN6O4S/c1-5-36(20(3)4)28(37)24-11-22(30)7-8-25(24)40-26-14-31-19-32-27(26)35-10-9-21(16-35)15-34-17-29(18-34)12-23(13-29)33-41(38,39)6-2/h7-8,11,14,19-21,23,33H,5-6,9-10,12-13,15-18H2,1-4H3/t21-/m0/s1.

What are the key properties of N-ethyl-2-[4-[(3S)-3-[[6-(ethylsulfonylamino)-2-azaspiro[3.3]heptan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide?

N-ethyl-2-[4-[(3S)-3-[[6-(ethylsulfonylamino)-2-azaspiro[3.3]heptan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 588.75 g/mol, XLogP of 3.51, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[4-[(3S)-3-[[6-(ethylsulfonylamino)-2-azaspiro[3.3]heptan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 172794202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).