6-[3-[2-[4-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carboxamide

C₅₆H₇₃ClN₁₀O₆S — CID 142524116

About 6-[3-[2-[4-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carboxamide

6-[3-[2-[4-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 142524116) has the molecular formula C₅₆H₇₃ClN₁₀O₆S and a molecular weight of 1049.78 g/mol. Its IUPAC name is 6-[3-[2-[4-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[2-[4-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 142524116
• Molecular Formula: C₅₆H₇₃ClN₁₀O₆S
• Molecular Weight: 1049.78 g/mol
• Exact Mass: 1048.51
• IUPAC Name: 6-[3-[2-[4-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N(C(=O)CN2CCN(CCC3CCN(c4ccc(C(N)=O)cn4)C3)CC2)C2C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C2(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C56H73ClN10O6S/c1-34(37-10-12-38(13-11-37)47-35(2)61-33-74-47)62-50(71)44-26-41(68)31-66(44)51(72)48(54(3,4)5)67(52-55(6,7)53(56(52,8)9)73-42-16-14-39(28-58)43(57)27-42)46(69)32-64-24-22-63(23-25-64)20-18-36-19-21-65(30-36)45-17-15-40(29-60-45)49(59)70/h10-17,27,29,33-34,36,41,44,48,52-53,68H,18-26,30-32H2,1-9H3,(H2,59,70)(H,62,71)/t34-,36?,41+,44-,48+,52?,53?/m0/s1
• InChIKey: SFHALPHZIFBLKU-LXDKZNEQSA-N
• XLogP: 6.94
• TPSA: 201.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.78
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[4-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 6-[3-[2-[4-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carboxamide (CID 142524116) is 6-[3-[2-[4-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[3-[2-[4-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 6-[3-[2-[4-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N(C(=O)CN2CCN(CCC3CCN(c4ccc(C(N)=O)cn4)C3)CC2)C2C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C2(C)C)C(C)(C)C)cc1.

What is the InChIKey of 6-[3-[2-[4-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is SFHALPHZIFBLKU-LXDKZNEQSA-N. The full InChI is InChI=1S/C56H73ClN10O6S/c1-34(37-10-12-38(13-11-37)47-35(2)61-33-74-47)62-50(71)44-26-41(68)31-66(44)51(72)48(54(3,4)5)67(52-55(6,7)53(56(52,8)9)73-42-16-14-39(28-58)43(57)27-42)46(69)32-64-24-22-63(23-25-64)20-18-36-19-21-65(30-36)45-17-15-40(29-60-45)49(59)70/h10-17,27,29,33-34,36,41,44,48,52-53,68H,18-26,30-32H2,1-9H3,(H2,59,70)(H,62,71)/t34-,36?,41+,44-,48+,52?,53?/m0/s1.

What are the key properties of 6-[3-[2-[4-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carboxamide?

6-[3-[2-[4-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 1049.78 g/mol, XLogP of 6.94, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[4-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 142524116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142524116 — identifiers, structure, computed properties (public domain)

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