N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[3-[[4-[1-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]azetidin-1-yl]pyridine-3-carboxamide

C54H59ClN10O6S — CID 146371797

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[3-[[4-[1-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]azetidin-1-yl]pyridine-3-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[3-[[4-[1-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]azetidin-1-yl]pyridine-3-carboxamide (PubChem CID 146371797) has the molecular formula C54H59ClN10O6S and a molecular weight of 1011.65 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[3-[[4-[1-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]azetidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[3-[[4-[1-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]azetidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 146371797
• Molecular Formula: C54H59ClN10O6S
• Molecular Weight: 1011.65 g/mol
• Exact Mass: 1010.40
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[3-[[4-[1-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]azetidin-1-yl]pyridine-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)C)n2cc(-c3ccnc(OC4CN(c5ccc(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)C4)c3)cn2)cc1
• InChI: InChI=1S/C54H59ClN10O6S/c1-30(2)46(50(69)64-26-39(66)20-43(64)49(68)61-31(3)33-9-11-34(12-10-33)47-32(4)59-29-72-47)65-25-38(24-60-65)35-17-18-57-45(19-35)70-41-27-63(28-41)44-16-14-37(23-58-44)48(67)62-51-53(5,6)52(54(51,7)8)71-40-15-13-36(22-56)42(55)21-40/h9-19,21,23-25,29-31,39,41,43,46,51-52,66H,20,26-28H2,1-8H3,(H,61,68)(H,62,67)/t31?,39-,43+,46?,51?,52?/m1/s1
• InChIKey: YXCGAMRVIDKUDG-JMMWVIMNSA-N
• XLogP: 8.21
• TPSA: 200.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.65
LogP ≤ 5	8.21
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]-6-[3-[[4-[1-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]azetidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[3-[[4-[1-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]azetidin-1-yl]pyridine-3-carboxamide (CID 146371797) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[3-[[4-[1-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]azetidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[3-[[4-[1-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]azetidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[3-[[4-[1-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]azetidin-1-yl]pyridine-3-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)C)n2cc(-c3ccnc(OC4CN(c5ccc(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)C4)c3)cn2)cc1.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[3-[[4-[1-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]azetidin-1-yl]pyridine-3-carboxamide?

The InChIKey is YXCGAMRVIDKUDG-JMMWVIMNSA-N. The full InChI is InChI=1S/C54H59ClN10O6S/c1-30(2)46(50(69)64-26-39(66)20-43(64)49(68)61-31(3)33-9-11-34(12-10-33)47-32(4)59-29-72-47)65-25-38(24-60-65)35-17-18-57-45(19-35)70-41-27-63(28-41)44-16-14-37(23-58-44)48(67)62-51-53(5,6)52(54(51,7)8)71-40-15-13-36(22-56)42(55)21-40/h9-19,21,23-25,29-31,39,41,43,46,51-52,66H,20,26-28H2,1-8H3,(H,61,68)(H,62,67)/t31?,39-,43+,46?,51?,52?/m1/s1.

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[3-[[4-[1-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]azetidin-1-yl]pyridine-3-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[3-[[4-[1-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]azetidin-1-yl]pyridine-3-carboxamide has a molecular weight of 1011.65 g/mol, XLogP of 8.21, 15 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]-6-[3-[[4-[1-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrazol-4-yl]-2-pyridinyl]oxy]azetidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 146371797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).