6-[3-[14-[4-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]tetradecoxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C54H71N9O6S — CID 167163861

About 6-[3-[14-[4-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]tetradecoxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

6-[3-[14-[4-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]tetradecoxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 167163861) has the molecular formula C54H71N9O6S and a molecular weight of 974.29 g/mol. Its IUPAC name is 6-[3-[14-[4-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]tetradecoxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[14-[4-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]tetradecoxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 167163861
• Molecular Formula: C54H71N9O6S
• Molecular Weight: 974.29 g/mol
• Exact Mass: 973.52
• IUPAC Name: 6-[3-[14-[4-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]tetradecoxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: CCc1c(-c2ccc(OCCCCCCCCCCCCCCOc3ccn(-c4ccc(C(=O)NS(=O)(=O)c5cn(C)nc5C)c(N5C[C@@H](C)CC5(C)C)n4)n3)cc2)cnc(N)c1-c1ccc(O)cc1
• InChI: InChI=1S/C54H71N9O6S/c1-7-44-46(35-56-51(55)50(44)41-20-24-42(64)25-21-41)40-22-26-43(27-23-40)68-32-18-16-14-12-10-8-9-11-13-15-17-19-33-69-49-30-31-63(59-49)48-29-28-45(52(57-48)62-36-38(2)34-54(62,4)5)53(65)60-70(66,67)47-37-61(6)58-39(47)3/h20-31,35,37-38,64H,7-19,32-34,36H2,1-6H3,(H2,55,56)(H,60,65)/t38-/m0/s1
• InChIKey: UZKMYHBQCVSTFH-LHEWISCISA-N
• XLogP: 10.77
• TPSA: 192.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.29
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[14-[4-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]tetradecoxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 6-[3-[14-[4-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]tetradecoxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 167163861) is 6-[3-[14-[4-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]tetradecoxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[3-[14-[4-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]tetradecoxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 6-[3-[14-[4-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]tetradecoxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is CCc1c(-c2ccc(OCCCCCCCCCCCCCCOc3ccn(-c4ccc(C(=O)NS(=O)(=O)c5cn(C)nc5C)c(N5C[C@@H](C)CC5(C)C)n4)n3)cc2)cnc(N)c1-c1ccc(O)cc1.

What is the InChIKey of 6-[3-[14-[4-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]tetradecoxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is UZKMYHBQCVSTFH-LHEWISCISA-N. The full InChI is InChI=1S/C54H71N9O6S/c1-7-44-46(35-56-51(55)50(44)41-20-24-42(64)25-21-41)40-22-26-43(27-23-40)68-32-18-16-14-12-10-8-9-11-13-15-17-19-33-69-49-30-31-63(59-49)48-29-28-45(52(57-48)62-36-38(2)34-54(62,4)5)53(65)60-70(66,67)47-37-61(6)58-39(47)3/h20-31,35,37-38,64H,7-19,32-34,36H2,1-6H3,(H2,55,56)(H,60,65)/t38-/m0/s1.

What are the key properties of 6-[3-[14-[4-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]tetradecoxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

6-[3-[14-[4-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]tetradecoxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 974.29 g/mol, XLogP of 10.77, 25 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[14-[4-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]tetradecoxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 167163861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).