N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[N-methyl-4-(4-methyl-1,3-thiazol-5-yl)anilino]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butoxy]pyridine-2-carboxamide

C49H61ClN8O8S — CID 175218528

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[N-methyl-4-(4-methyl-1,3-thiazol-5-yl)anilino]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butoxy]pyridine-2-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[N-methyl-4-(4-methyl-1,3-thiazol-5-yl)anilino]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butoxy]pyridine-2-carboxamide (PubChem CID 175218528) has the molecular formula C49H61ClN8O8S and a molecular weight of 957.59 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[N-methyl-4-(4-methyl-1,3-thiazol-5-yl)anilino]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butoxy]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[N-methyl-4-(4-methyl-1,3-thiazol-5-yl)anilino]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butoxy]pyridine-2-carboxamide
• PubChem CID: 175218528
• Molecular Formula: C49H61ClN8O8S
• Molecular Weight: 957.59 g/mol
• Exact Mass: 956.40
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[N-methyl-4-(4-methyl-1,3-thiazol-5-yl)anilino]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butoxy]pyridine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(N(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCCCOc2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)nc2)C(C)(C)C)cc1
• InChI: InChI=1S/C49H61ClN8O8S/c1-29-40(67-28-53-29)30-12-15-32(16-13-30)57(9)56-43(62)38-22-33(59)26-58(38)44(63)41(47(2,3)4)54-39(60)27-64-20-10-11-21-65-35-18-19-37(52-25-35)42(61)55-45-48(5,6)46(49(45,7)8)66-34-17-14-31(24-51)36(50)23-34/h12-19,23,25,28,33,38,41,45-46,59H,10-11,20-22,26-27H2,1-9H3,(H,54,60)(H,55,61)(H,56,62)/t33-,38+,41?,45?,46?/m1/s1
• InChIKey: MNFZMNLBZQGBHS-XUASXMOWSA-N
• XLogP: 6.49
• TPSA: 208.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.59
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[N-methyl-4-(4-methyl-1,3-thiazol-5-yl)anilino]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butoxy]pyridine-2-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[N-methyl-4-(4-methyl-1,3-thiazol-5-yl)anilino]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butoxy]pyridine-2-carboxamide (CID 175218528) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[N-methyl-4-(4-methyl-1,3-thiazol-5-yl)anilino]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butoxy]pyridine-2-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[N-methyl-4-(4-methyl-1,3-thiazol-5-yl)anilino]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butoxy]pyridine-2-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[N-methyl-4-(4-methyl-1,3-thiazol-5-yl)anilino]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butoxy]pyridine-2-carboxamide is Cc1ncsc1-c1ccc(N(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCCCOc2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)nc2)C(C)(C)C)cc1.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[N-methyl-4-(4-methyl-1,3-thiazol-5-yl)anilino]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butoxy]pyridine-2-carboxamide?

The InChIKey is MNFZMNLBZQGBHS-XUASXMOWSA-N. The full InChI is InChI=1S/C49H61ClN8O8S/c1-29-40(67-28-53-29)30-12-15-32(16-13-30)57(9)56-43(62)38-22-33(59)26-58(38)44(63)41(47(2,3)4)54-39(60)27-64-20-10-11-21-65-35-18-19-37(52-25-35)42(61)55-45-48(5,6)46(49(45,7)8)66-34-17-14-31(24-51)36(50)23-34/h12-19,23,25,28,33,38,41,45-46,59H,10-11,20-22,26-27H2,1-9H3,(H,54,60)(H,55,61)(H,56,62)/t33-,38+,41?,45?,46?/m1/s1.

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[N-methyl-4-(4-methyl-1,3-thiazol-5-yl)anilino]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butoxy]pyridine-2-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[N-methyl-4-(4-methyl-1,3-thiazol-5-yl)anilino]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butoxy]pyridine-2-carboxamide has a molecular weight of 957.59 g/mol, XLogP of 6.49, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[N-methyl-4-(4-methyl-1,3-thiazol-5-yl)anilino]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butoxy]pyridine-2-carboxamide is sourced from PubChem (CID 175218528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).