N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[4-[1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]pyrimidine-5-carboxamide

C50H53ClN10O6S — CID 146398518

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[4-[1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]pyrimidine-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[4-[1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]pyrimidine-5-carboxamide (PubChem CID 146398518) has the molecular formula C50H53ClN10O6S and a molecular weight of 957.56 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[4-[1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[4-[1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]pyrimidine-5-carboxamide
• PubChem CID: 146398518
• Molecular Formula: C50H53ClN10O6S
• Molecular Weight: 957.56 g/mol
• Exact Mass: 956.36
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[4-[1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]pyrimidine-5-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C(C)C)n2cc(-c3ccnc(Oc4ncc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)c3)cn2)cc1
• InChI: InChI=1S/C50H53ClN10O6S/c1-27(2)41(45(65)60-25-36(62)18-39(60)44(64)58-28(3)30-9-11-31(12-10-30)42-29(4)56-26-68-42)61-24-35(23-57-61)32-15-16-53-40(17-32)67-48-54-21-34(22-55-48)43(63)59-46-49(5,6)47(50(46,7)8)66-37-14-13-33(20-52)38(51)19-37/h9-17,19,21-24,26-28,36,39,41,46-47,62H,18,25H2,1-8H3,(H,58,64)(H,59,63)/t28-,36+,39-,41+,46?,47?/m0/s1
• InChIKey: YTHYRZCLWLTMRH-VYBASTPGSA-N
• XLogP: 8.13
• TPSA: 210.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.56
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[4-[1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[4-[1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]pyrimidine-5-carboxamide (CID 146398518) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[4-[1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[4-[1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[4-[1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]pyrimidine-5-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C(C)C)n2cc(-c3ccnc(Oc4ncc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)c3)cn2)cc1.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[4-[1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]pyrimidine-5-carboxamide?

The InChIKey is YTHYRZCLWLTMRH-VYBASTPGSA-N. The full InChI is InChI=1S/C50H53ClN10O6S/c1-27(2)41(45(65)60-25-36(62)18-39(60)44(64)58-28(3)30-9-11-31(12-10-30)42-29(4)56-26-68-42)61-24-35(23-57-61)32-15-16-53-40(17-32)67-48-54-21-34(22-55-48)43(63)59-46-49(5,6)47(50(46,7)8)66-37-14-13-33(20-52)38(51)19-37/h9-17,19,21-24,26-28,36,39,41,46-47,62H,18,25H2,1-8H3,(H,58,64)(H,59,63)/t28-,36+,39-,41+,46?,47?/m0/s1.

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[4-[1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]pyrimidine-5-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[4-[1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]pyrimidine-5-carboxamide has a molecular weight of 957.56 g/mol, XLogP of 8.13, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[4-[1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]pyrimidine-5-carboxamide is sourced from PubChem (CID 146398518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).