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

C55H68ClN9O5S — CID 176821551

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[5-[3-methyl-1-[(2S,4R)-4-methyl-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]butyl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 176821551) has the molecular formula C55H68ClN9O5S and a molecular weight of 1002.73 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[5-[3-methyl-1-[(2S,4R)-4-methyl-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]butyl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[5-[3-methyl-1-[(2S,4R)-4-methyl-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]butyl]piperazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 176821551
• Molecular Formula: C55H68ClN9O5S
• Molecular Weight: 1002.73 g/mol
• Exact Mass: 1001.48
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[5-[3-methyl-1-[(2S,4R)-4-methyl-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]butyl]piperazin-1-yl]pyridine-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](C)CN2C(=O)C(c2cc(CCCCN3CCN(c4ccc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C55H68ClN9O5S/c1-33(2)47(51(68)65-31-34(3)26-44(65)50(67)60-35(4)37-13-15-38(16-14-37)48-36(5)59-32-71-48)45-27-41(62-70-45)12-10-11-21-63-22-24-64(25-23-63)46-20-18-40(30-58-46)49(66)61-52-54(6,7)53(55(52,8)9)69-42-19-17-39(29-57)43(56)28-42/h13-20,27-28,30,32-35,44,47,52-53H,10-12,21-26,31H2,1-9H3,(H,60,67)(H,61,66)/t34-,35+,44+,47?,52?,53?/m1/s1
• InChIKey: JXSGMMIKOBURPV-GWMOTSTHSA-N
• XLogP: 9.64
• TPSA: 169.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.73
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[5-[3-methyl-1-[(2S,4R)-4-methyl-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]butyl]piperazin-1-yl]pyridine-3-carboxamide (CID 176821551) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[5-[3-methyl-1-[(2S,4R)-4-methyl-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]butyl]piperazin-1-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[5-[3-methyl-1-[(2S,4R)-4-methyl-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]butyl]piperazin-1-yl]pyridine-3-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](C)CN2C(=O)C(c2cc(CCCCN3CCN(c4ccc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)CC3)no2)C(C)C)cc1.

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

The InChIKey is JXSGMMIKOBURPV-GWMOTSTHSA-N. The full InChI is InChI=1S/C55H68ClN9O5S/c1-33(2)47(51(68)65-31-34(3)26-44(65)50(67)60-35(4)37-13-15-38(16-14-37)48-36(5)59-32-71-48)45-27-41(62-70-45)12-10-11-21-63-22-24-64(25-23-63)46-20-18-40(30-58-46)49(66)61-52-54(6,7)53(55(52,8)9)69-42-19-17-39(29-57)43(56)28-42/h13-20,27-28,30,32-35,44,47,52-53H,10-12,21-26,31H2,1-9H3,(H,60,67)(H,61,66)/t34-,35+,44+,47?,52?,53?/m1/s1.

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[5-[3-methyl-1-[(2S,4R)-4-methyl-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]butyl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 1002.73 g/mol, XLogP of 9.64, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[5-[3-methyl-1-[(2S,4R)-4-methyl-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]butyl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 176821551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).