N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidine-4-carboxamide

C51H61F6N11O4S2 — CID 170639469

About N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidine-4-carboxamide

N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidine-4-carboxamide (PubChem CID 170639469) has the molecular formula C51H61F6N11O4S2 and a molecular weight of 1070.24 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidine-4-carboxamide
• PubChem CID: 170639469
• Molecular Formula: C51H61F6N11O4S2
• Molecular Weight: 1070.24 g/mol
• Exact Mass: 1069.43
• IUPAC Name: N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidine-4-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(NC(=O)C2CCN(Cc3cccc(S(=O)N4CCC(Nc5ncc(C(F)(F)F)c(-c6cnn(CC(F)(F)F)c6)n5)CC4)c3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C51H61F6N11O4S2/c1-31(34-11-13-35(14-12-34)43-32(2)59-30-73-43)61-46(70)41-10-7-19-68(41)47(71)44(49(3,4)5)64-45(69)36-15-20-65(21-16-36)27-33-8-6-9-39(24-33)74(72)67-22-17-38(18-23-67)62-48-58-26-40(51(55,56)57)42(63-48)37-25-60-66(28-37)29-50(52,53)54/h6,8-9,11-14,24-26,28,30-31,36,38,41,44H,7,10,15-23,27,29H2,1-5H3,(H,61,70)(H,64,69)(H,58,62,63)
• InChIKey: UDADZPZUSSNWLP-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 170.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.24
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidine-4-carboxamide?

The IUPAC name of N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidine-4-carboxamide (CID 170639469) is N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidine-4-carboxamide?

The canonical SMILES for N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidine-4-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(NC(=O)C2CCN(Cc3cccc(S(=O)N4CCC(Nc5ncc(C(F)(F)F)c(-c6cnn(CC(F)(F)F)c6)n5)CC4)c3)CC2)C(C)(C)C)cc1.

What is the InChIKey of N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidine-4-carboxamide?

The InChIKey is UDADZPZUSSNWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61F6N11O4S2/c1-31(34-11-13-35(14-12-34)43-32(2)59-30-73-43)61-46(70)41-10-7-19-68(41)47(71)44(49(3,4)5)64-45(69)36-15-20-65(21-16-36)27-33-8-6-9-39(24-33)74(72)67-22-17-38(18-23-67)62-48-58-26-40(51(55,56)57)42(63-48)37-25-60-66(28-37)29-50(52,53)54/h6,8-9,11-14,24-26,28,30-31,36,38,41,44H,7,10,15-23,27,29H2,1-5H3,(H,61,70)(H,64,69)(H,58,62,63).

What are the key properties of N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidine-4-carboxamide?

N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidine-4-carboxamide has a molecular weight of 1070.24 g/mol, XLogP of 8.56, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 170639469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).