N-tert-butyl-2-[5-(1-fluoroethoxy)-2-(3-methylsulfonylpropylamino)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide

C43H45FN6O4S — CID 123779726

IUPACN-tert-butyl-2-[5-(1-fluoroethoxy)-2-(3-methylsulfonylpropylamino)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
SMILES[H]/N=C(/c1cnc2c(n1)c(C(=O)NC(C)(C)C)cn2C(c1ccccc1)(c1ccccc1)c1ccccc1)c1cc(OC(C)F)ccc1NCCCS(C)(=O)=O
InChIInChI=1S/C43H45FN6O4S/c1-29(44)54-33-22-23-36(46-24-15-25-55(5,52)53)34(26-33)38(45)37-27-47-40-39(48-37)35(41(51)49-42(2,3)4)28-50(40)43(30-16-9-6-10-17-30,31-18-11-7-12-19-31)32-20-13-8-14-21-32/h6-14,16-23,26-29,45-46H,15,24-25H2,1-5H3,(H,49,51)/b45-38+
InChIKeyKNPZLRKBTOXNQJ-XLDZHHEVSA-N
MW760.94 g/mol
LogP7.76
Rot. Bonds14

About N-tert-butyl-2-[5-(1-fluoroethoxy)-2-(3-methylsulfonylpropylamino)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide

N-tert-butyl-2-[5-(1-fluoroethoxy)-2-(3-methylsulfonylpropylamino)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 123779726) has the molecular formula C43H45FN6O4S and a molecular weight of 760.94 g/mol. Its IUPAC name is N-tert-butyl-2-[5-(1-fluoroethoxy)-2-(3-methylsulfonylpropylamino)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[5-(1-fluoroethoxy)-2-(3-methylsulfonylpropylamino)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID123779726
Molecular FormulaC43H45FN6O4S
Molecular Weight760.94 g/mol
Exact Mass760.32
IUPAC NameN-tert-butyl-2-[5-(1-fluoroethoxy)-2-(3-methylsulfonylpropylamino)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
SMILES[H]/N=C(/c1cnc2c(n1)c(C(=O)NC(C)(C)C)cn2C(c1ccccc1)(c1ccccc1)c1ccccc1)c1cc(OC(C)F)ccc1NCCCS(C)(=O)=O
InChIInChI=1S/C43H45FN6O4S/c1-29(44)54-33-22-23-36(46-24-15-25-55(5,52)53)34(26-33)38(45)37-27-47-40-39(48-37)35(41(51)49-42(2,3)4)28-50(40)43(30-16-9-6-10-17-30,31-18-11-7-12-19-31)32-20-13-8-14-21-32/h6-14,16-23,26-29,45-46H,15,24-25H2,1-5H3,(H,49,51)/b45-38+
InChIKeyKNPZLRKBTOXNQJ-XLDZHHEVSA-N
XLogP7.76
TPSA139.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.94
LogP ≤ 57.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-(1-fluoroethoxy)-2-(3-methylsulfonylpropylamino)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-tert-butyl-2-[5-(1-fluoroethoxy)-2-(3-methylsulfonylpropylamino)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (CID 123779726) is N-tert-butyl-2-[5-(1-fluoroethoxy)-2-(3-methylsulfonylpropylamino)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[5-(1-fluoroethoxy)-2-(3-methylsulfonylpropylamino)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-tert-butyl-2-[5-(1-fluoroethoxy)-2-(3-methylsulfonylpropylamino)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is [H]/N=C(/c1cnc2c(n1)c(C(=O)NC(C)(C)C)cn2C(c1ccccc1)(c1ccccc1)c1ccccc1)c1cc(OC(C)F)ccc1NCCCS(C)(=O)=O.
What is the InChIKey of N-tert-butyl-2-[5-(1-fluoroethoxy)-2-(3-methylsulfonylpropylamino)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is KNPZLRKBTOXNQJ-XLDZHHEVSA-N. The full InChI is InChI=1S/C43H45FN6O4S/c1-29(44)54-33-22-23-36(46-24-15-25-55(5,52)53)34(26-33)38(45)37-27-47-40-39(48-37)35(41(51)49-42(2,3)4)28-50(40)43(30-16-9-6-10-17-30,31-18-11-7-12-19-31)32-20-13-8-14-21-32/h6-14,16-23,26-29,45-46H,15,24-25H2,1-5H3,(H,49,51)/b45-38+.
What are the key properties of N-tert-butyl-2-[5-(1-fluoroethoxy)-2-(3-methylsulfonylpropylamino)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
N-tert-butyl-2-[5-(1-fluoroethoxy)-2-(3-methylsulfonylpropylamino)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 760.94 g/mol, XLogP of 7.76, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[5-(1-fluoroethoxy)-2-(3-methylsulfonylpropylamino)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 123779726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).