N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-[3-[[6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]phenyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C56H65F2IN10O8S2 — CID 138545890

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-[3-[[6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]phenyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(NCC(C)COc4cc(F)cc(-c5nc(N6C[C@@H](C)CC6(C)C)c(C(=O)NS(=O)(=O)c6cccc(N)n6)cc5I)c4)n3)c(N3C[C@@H](C)CC3(C)C)n2)c1
InChIInChI=1S/C56H65F2IN10O8S2/c1-32(2)30-76-40-20-36(18-38(57)22-40)45-17-16-42(51(62-45)68-28-33(3)25-55(68,6)7)53(70)66-79(74,75)49-15-11-13-47(64-49)61-27-35(5)31-77-41-21-37(19-39(58)23-41)50-44(59)24-43(52(65-50)69-29-34(4)26-56(69,8)9)54(71)67-78(72,73)48-14-10-12-46(60)63-48/h10-24,32-35H,25-31H2,1-9H3,(H2,60,63)(H,61,64)(H,66,70)(H,67,71)/t33-,34-,35?/m0/s1
InChIKeyZODNLSUCAVSMCF-IEKJTBOOSA-N
MW1235.23 g/mol
LogP9.71
Rot. Bonds19

About N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-[3-[[6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]phenyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-[3-[[6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]phenyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 138545890) has the molecular formula C56H65F2IN10O8S2 and a molecular weight of 1235.23 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-[3-[[6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]phenyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-[3-[[6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]phenyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID138545890
Molecular FormulaC56H65F2IN10O8S2
Molecular Weight1235.23 g/mol
Exact Mass1234.34
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-[3-[[6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]phenyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(NCC(C)COc4cc(F)cc(-c5nc(N6C[C@@H](C)CC6(C)C)c(C(=O)NS(=O)(=O)c6cccc(N)n6)cc5I)c4)n3)c(N3C[C@@H](C)CC3(C)C)n2)c1
InChIInChI=1S/C56H65F2IN10O8S2/c1-32(2)30-76-40-20-36(18-38(57)22-40)45-17-16-42(51(62-45)68-28-33(3)25-55(68,6)7)53(70)66-79(74,75)49-15-11-13-47(64-49)61-27-35(5)31-77-41-21-37(19-39(58)23-41)50-44(59)24-43(52(65-50)69-29-34(4)26-56(69,8)9)54(71)67-78(72,73)48-14-10-12-46(60)63-48/h10-24,32-35H,25-31H2,1-9H3,(H2,60,63)(H,61,64)(H,66,70)(H,67,71)/t33-,34-,35?/m0/s1
InChIKeyZODNLSUCAVSMCF-IEKJTBOOSA-N
XLogP9.71
TPSA241.03 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.23
LogP ≤ 59.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-[3-[[6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]phenyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-[3-[[6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]phenyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-[3-[[6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]phenyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 138545890) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-[3-[[6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]phenyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-[3-[[6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]phenyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-[3-[[6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]phenyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(NCC(C)COc4cc(F)cc(-c5nc(N6C[C@@H](C)CC6(C)C)c(C(=O)NS(=O)(=O)c6cccc(N)n6)cc5I)c4)n3)c(N3C[C@@H](C)CC3(C)C)n2)c1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-[3-[[6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]phenyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is ZODNLSUCAVSMCF-IEKJTBOOSA-N. The full InChI is InChI=1S/C56H65F2IN10O8S2/c1-32(2)30-76-40-20-36(18-38(57)22-40)45-17-16-42(51(62-45)68-28-33(3)25-55(68,6)7)53(70)66-79(74,75)49-15-11-13-47(64-49)61-27-35(5)31-77-41-21-37(19-39(58)23-41)50-44(59)24-43(52(65-50)69-29-34(4)26-56(69,8)9)54(71)67-78(72,73)48-14-10-12-46(60)63-48/h10-24,32-35H,25-31H2,1-9H3,(H2,60,63)(H,61,64)(H,66,70)(H,67,71)/t33-,34-,35?/m0/s1.
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-[3-[[6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]phenyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-[3-[[6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]phenyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 1235.23 g/mol, XLogP of 9.71, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-[3-[[6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]phenyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 138545890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).