N-[(3S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]-4-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide

C42H55F3N8O5S — CID 162615534

About N-[(3S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]-4-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide

N-[(3S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]-4-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide (PubChem CID 162615534) has the molecular formula C42H55F3N8O5S and a molecular weight of 841.01 g/mol. Its IUPAC name is N-[(3S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]-4-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]-4-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide
• PubChem CID: 162615534
• Molecular Formula: C42H55F3N8O5S
• Molecular Weight: 841.01 g/mol
• Exact Mass: 840.40
• IUPAC Name: N-[(3S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]-4-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide
• SMILES: C=C([C@@H](NC(=O)C1CCC(N2CCN(C(=O)c3ccc(Nc4ncc(C(F)(F)F)c(NCc5cccc(S(C)(=O)=O)c5)n4)cc3)CC2)CC1)C(C)(C)C)N1CC[C@@H](O)C1
• InChI: InChI=1S/C42H55F3N8O5S/c1-27(53-18-17-33(54)26-53)36(41(2,3)4)49-38(55)29-11-15-32(16-12-29)51-19-21-52(22-20-51)39(56)30-9-13-31(14-10-30)48-40-47-25-35(42(43,44)45)37(50-40)46-24-28-7-6-8-34(23-28)59(5,57)58/h6-10,13-14,23,25,29,32-33,36,54H,1,11-12,15-22,24,26H2,2-5H3,(H,49,55)(H2,46,47,48,50)/t29?,32?,33-,36-/m1/s1
• InChIKey: RQNFSONCSQAFFD-VHWYEHIESA-N
• XLogP: 5.68
• TPSA: 160.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.01
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]-4-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide?

The IUPAC name of N-[(3S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]-4-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide (CID 162615534) is N-[(3S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]-4-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[(3S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]-4-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[(3S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]-4-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide is C=C([C@@H](NC(=O)C1CCC(N2CCN(C(=O)c3ccc(Nc4ncc(C(F)(F)F)c(NCc5cccc(S(C)(=O)=O)c5)n4)cc3)CC2)CC1)C(C)(C)C)N1CC[C@@H](O)C1.

What is the InChIKey of N-[(3S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]-4-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide?

The InChIKey is RQNFSONCSQAFFD-VHWYEHIESA-N. The full InChI is InChI=1S/C42H55F3N8O5S/c1-27(53-18-17-33(54)26-53)36(41(2,3)4)49-38(55)29-11-15-32(16-12-29)51-19-21-52(22-20-51)39(56)30-9-13-31(14-10-30)48-40-47-25-35(42(43,44)45)37(50-40)46-24-28-7-6-8-34(23-28)59(5,57)58/h6-10,13-14,23,25,29,32-33,36,54H,1,11-12,15-22,24,26H2,2-5H3,(H,49,55)(H2,46,47,48,50)/t29?,32?,33-,36-/m1/s1.

What are the key properties of N-[(3S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]-4-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide?

N-[(3S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]-4-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide has a molecular weight of 841.01 g/mol, XLogP of 5.68, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]-4-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 162615534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).