3-[[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]-4-pyridinyl]amino]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide

C43H49F3N10O8S2 — CID 170057202

About 3-[[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]-4-pyridinyl]amino]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide

3-[[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]-4-pyridinyl]amino]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide (PubChem CID 170057202) has the molecular formula C43H49F3N10O8S2 and a molecular weight of 955.05 g/mol. Its IUPAC name is 3-[[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]-4-pyridinyl]amino]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]-4-pyridinyl]amino]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide
• PubChem CID: 170057202
• Molecular Formula: C43H49F3N10O8S2
• Molecular Weight: 955.05 g/mol
• Exact Mass: 954.31
• IUPAC Name: 3-[[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]-4-pyridinyl]amino]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)COCCOc2cc(Nc3n[nH]c(-c4ccc(NS(=O)(=O)CC(F)(F)F)cc4)c3C(N)=O)ccn2)C(C)(C)C)cc1
• InChI: InChI=1S/C43H49F3N10O8S2/c1-25-36(65-24-50-25)28-9-7-26(8-10-28)21-49-40(59)31-6-5-17-56(31)41(60)37(42(2,3)4)52-32(57)22-63-18-19-64-33-20-30(15-16-48-33)51-39-34(38(47)58)35(53-54-39)27-11-13-29(14-12-27)55-66(61,62)23-43(44,45)46/h7-16,20,24,31,37,55H,5-6,17-19,21-23H2,1-4H3,(H2,47,58)(H,49,59)(H,52,57)(H2,48,51,53,54)/t31-,37+/m0/s1
• InChIKey: MSMMOKJFXKMKSH-DWEWYUIOSA-N
• XLogP: 5.28
• TPSA: 252.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	955.05
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]-4-pyridinyl]amino]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide?

The IUPAC name of 3-[[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]-4-pyridinyl]amino]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide (CID 170057202) is 3-[[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]-4-pyridinyl]amino]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide.

What is the SMILES notation for 3-[[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]-4-pyridinyl]amino]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide?

The canonical SMILES for 3-[[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]-4-pyridinyl]amino]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)COCCOc2cc(Nc3n[nH]c(-c4ccc(NS(=O)(=O)CC(F)(F)F)cc4)c3C(N)=O)ccn2)C(C)(C)C)cc1.

What is the InChIKey of 3-[[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]-4-pyridinyl]amino]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide?

The InChIKey is MSMMOKJFXKMKSH-DWEWYUIOSA-N. The full InChI is InChI=1S/C43H49F3N10O8S2/c1-25-36(65-24-50-25)28-9-7-26(8-10-28)21-49-40(59)31-6-5-17-56(31)41(60)37(42(2,3)4)52-32(57)22-63-18-19-64-33-20-30(15-16-48-33)51-39-34(38(47)58)35(53-54-39)27-11-13-29(14-12-27)55-66(61,62)23-43(44,45)46/h7-16,20,24,31,37,55H,5-6,17-19,21-23H2,1-4H3,(H2,47,58)(H,49,59)(H,52,57)(H2,48,51,53,54)/t31-,37+/m0/s1.

What are the key properties of 3-[[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]-4-pyridinyl]amino]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide?

3-[[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]-4-pyridinyl]amino]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide has a molecular weight of 955.05 g/mol, XLogP of 5.28, 19 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]-4-pyridinyl]amino]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 170057202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).