(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C37H40F4N6O3S — CID 66832788

About (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 66832788) has the molecular formula C37H40F4N6O3S and a molecular weight of 724.83 g/mol. Its IUPAC name is (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 66832788
• Molecular Formula: C37H40F4N6O3S
• Molecular Weight: 724.83 g/mol
• Exact Mass: 724.28
• IUPAC Name: (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2cc(-c3ccc(C(F)(F)F)cc3)nc(N3CCN(c4ccccc4F)CC3)n2)cc1
• InChI: InChI=1S/C37H40F4N6O3S/c1-36(2,3)26-14-16-29(17-15-26)51(49,50)47-18-6-9-33(47)34(48)42-24-28-23-31(25-10-12-27(13-11-25)37(39,40)41)44-35(43-28)46-21-19-45(20-22-46)32-8-5-4-7-30(32)38/h4-5,7-8,10-17,23,33H,6,9,18-22,24H2,1-3H3,(H,42,48)/t33-/m0/s1
• InChIKey: ZWXNJBGXEKKUOQ-XIFFEERXSA-N
• XLogP: 6.40
• TPSA: 98.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.83
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 66832788) is (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is CC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2cc(-c3ccc(C(F)(F)F)cc3)nc(N3CCN(c4ccccc4F)CC3)n2)cc1.

What is the InChIKey of (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is ZWXNJBGXEKKUOQ-XIFFEERXSA-N. The full InChI is InChI=1S/C37H40F4N6O3S/c1-36(2,3)26-14-16-29(17-15-26)51(49,50)47-18-6-9-33(47)34(48)42-24-28-23-31(25-10-12-27(13-11-25)37(39,40)41)44-35(43-28)46-21-19-45(20-22-46)32-8-5-4-7-30(32)38/h4-5,7-8,10-17,23,33H,6,9,18-22,24H2,1-3H3,(H,42,48)/t33-/m0/s1.

What are the key properties of (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 724.83 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66832788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).