N-[4-[[3-[4-[6-[[4-(acetylsulfamoyl)-3-fluorophenyl]carbamoyl]-5-aminopyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]methylsulfonyl]-3-fluorophenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide

C43H42F2N9O10PS2 — CID 166696383

IUPACN-[4-[[3-[4-[6-[[4-(acetylsulfamoyl)-3-fluorophenyl]carbamoyl]-5-aminopyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]methylsulfonyl]-3-fluorophenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide
SMILESCCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1F)OCCCc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)c(F)c3)n2)cc1
InChIInChI=1S/C43H42F2N9O10PS2/c1-4-63-65(58,24-66(59,60)36-17-15-30(20-32(36)44)50-42(56)38-40(46)48-22-34(52-38)28-11-7-25(2)8-12-28)64-19-5-6-27-9-13-29(14-10-27)35-23-49-41(47)39(53-35)43(57)51-31-16-18-37(33(45)21-31)67(61,62)54-26(3)55/h7-18,20-23H,4-6,19,24H2,1-3H3,(H2,46,48)(H2,47,49)(H,50,56)(H,51,57)(H,54,55)
InChIKeyXIFZUHGIYYRJRS-UHFFFAOYSA-N
MW977.97 g/mol
LogP6.29
Rot. Bonds18

About N-[4-[[3-[4-[6-[[4-(acetylsulfamoyl)-3-fluorophenyl]carbamoyl]-5-aminopyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]methylsulfonyl]-3-fluorophenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide

N-[4-[[3-[4-[6-[[4-(acetylsulfamoyl)-3-fluorophenyl]carbamoyl]-5-aminopyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]methylsulfonyl]-3-fluorophenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide (PubChem CID 166696383) has the molecular formula C43H42F2N9O10PS2 and a molecular weight of 977.97 g/mol. Its IUPAC name is N-[4-[[3-[4-[6-[[4-(acetylsulfamoyl)-3-fluorophenyl]carbamoyl]-5-aminopyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]methylsulfonyl]-3-fluorophenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-[4-[6-[[4-(acetylsulfamoyl)-3-fluorophenyl]carbamoyl]-5-aminopyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]methylsulfonyl]-3-fluorophenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide
PubChem CID166696383
Molecular FormulaC43H42F2N9O10PS2
Molecular Weight977.97 g/mol
Exact Mass977.22
IUPAC NameN-[4-[[3-[4-[6-[[4-(acetylsulfamoyl)-3-fluorophenyl]carbamoyl]-5-aminopyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]methylsulfonyl]-3-fluorophenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide
SMILESCCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1F)OCCCc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)c(F)c3)n2)cc1
InChIInChI=1S/C43H42F2N9O10PS2/c1-4-63-65(58,24-66(59,60)36-17-15-30(20-32(36)44)50-42(56)38-40(46)48-22-34(52-38)28-11-7-25(2)8-12-28)64-19-5-6-27-9-13-29(14-10-27)35-23-49-41(47)39(53-35)43(57)51-31-16-18-37(33(45)21-31)67(61,62)54-26(3)55/h7-18,20-23H,4-6,19,24H2,1-3H3,(H2,46,48)(H2,47,49)(H,50,56)(H,51,57)(H,54,55)
InChIKeyXIFZUHGIYYRJRS-UHFFFAOYSA-N
XLogP6.29
TPSA294.71 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.97
LogP ≤ 56.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[4-[6-[[4-(acetylsulfamoyl)-3-fluorophenyl]carbamoyl]-5-aminopyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]methylsulfonyl]-3-fluorophenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide?
The IUPAC name of N-[4-[[3-[4-[6-[[4-(acetylsulfamoyl)-3-fluorophenyl]carbamoyl]-5-aminopyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]methylsulfonyl]-3-fluorophenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide (CID 166696383) is N-[4-[[3-[4-[6-[[4-(acetylsulfamoyl)-3-fluorophenyl]carbamoyl]-5-aminopyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]methylsulfonyl]-3-fluorophenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[4-[[3-[4-[6-[[4-(acetylsulfamoyl)-3-fluorophenyl]carbamoyl]-5-aminopyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]methylsulfonyl]-3-fluorophenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide?
The canonical SMILES for N-[4-[[3-[4-[6-[[4-(acetylsulfamoyl)-3-fluorophenyl]carbamoyl]-5-aminopyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]methylsulfonyl]-3-fluorophenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide is CCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1F)OCCCc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)c(F)c3)n2)cc1.
What is the InChIKey of N-[4-[[3-[4-[6-[[4-(acetylsulfamoyl)-3-fluorophenyl]carbamoyl]-5-aminopyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]methylsulfonyl]-3-fluorophenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide?
The InChIKey is XIFZUHGIYYRJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42F2N9O10PS2/c1-4-63-65(58,24-66(59,60)36-17-15-30(20-32(36)44)50-42(56)38-40(46)48-22-34(52-38)28-11-7-25(2)8-12-28)64-19-5-6-27-9-13-29(14-10-27)35-23-49-41(47)39(53-35)43(57)51-31-16-18-37(33(45)21-31)67(61,62)54-26(3)55/h7-18,20-23H,4-6,19,24H2,1-3H3,(H2,46,48)(H2,47,49)(H,50,56)(H,51,57)(H,54,55).
What are the key properties of N-[4-[[3-[4-[6-[[4-(acetylsulfamoyl)-3-fluorophenyl]carbamoyl]-5-aminopyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]methylsulfonyl]-3-fluorophenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide?
N-[4-[[3-[4-[6-[[4-(acetylsulfamoyl)-3-fluorophenyl]carbamoyl]-5-aminopyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]methylsulfonyl]-3-fluorophenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide has a molecular weight of 977.97 g/mol, XLogP of 6.29, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[4-[6-[[4-(acetylsulfamoyl)-3-fluorophenyl]carbamoyl]-5-aminopyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]methylsulfonyl]-3-fluorophenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 166696383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).