3-amino-6-[4-[3-[[4-[[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-(diethoxyphosphorylmethylsulfonyl)-2-fluorophenyl]pyrazine-2-carboxamide

C46H48F4N8O12P2S2 — CID 166696464

IUPAC3-amino-6-[4-[3-[[4-[[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-(diethoxyphosphorylmethylsulfonyl)-2-fluorophenyl]pyrazine-2-carboxamide
SMILESCCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(CCCOP(=O)(CS(=O)(=O)c4ccc(NC(=O)c5nc(-c6ccc(C(F)(F)F)cc6)cnc5N)cc4)OCC)cc3)cnc2N)c(F)c1)OCC
InChIInChI=1S/C46H48F4N8O12P2S2/c1-4-67-71(61,68-5-2)27-74(65,66)35-21-22-37(36(47)24-35)58-45(60)41-43(52)54-25-38(57-41)30-11-9-29(10-12-30)8-7-23-70-72(62,69-6-3)28-73(63,64)34-19-17-33(18-20-34)55-44(59)40-42(51)53-26-39(56-40)31-13-15-32(16-14-31)46(48,49)50/h9-22,24-26H,4-8,23,27-28H2,1-3H3,(H2,51,53)(H2,52,54)(H,55,59)(H,58,60)
InChIKeyHTNOACZSHNXIIF-UHFFFAOYSA-N
MW1107.01 g/mol
LogP9.03
Rot. Bonds23

About 3-amino-6-[4-[3-[[4-[[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-(diethoxyphosphorylmethylsulfonyl)-2-fluorophenyl]pyrazine-2-carboxamide

3-amino-6-[4-[3-[[4-[[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-(diethoxyphosphorylmethylsulfonyl)-2-fluorophenyl]pyrazine-2-carboxamide (PubChem CID 166696464) has the molecular formula C46H48F4N8O12P2S2 and a molecular weight of 1107.01 g/mol. Its IUPAC name is 3-amino-6-[4-[3-[[4-[[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-(diethoxyphosphorylmethylsulfonyl)-2-fluorophenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[4-[3-[[4-[[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-(diethoxyphosphorylmethylsulfonyl)-2-fluorophenyl]pyrazine-2-carboxamide
PubChem CID166696464
Molecular FormulaC46H48F4N8O12P2S2
Molecular Weight1107.01 g/mol
Exact Mass1106.22
IUPAC Name3-amino-6-[4-[3-[[4-[[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-(diethoxyphosphorylmethylsulfonyl)-2-fluorophenyl]pyrazine-2-carboxamide
SMILESCCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(CCCOP(=O)(CS(=O)(=O)c4ccc(NC(=O)c5nc(-c6ccc(C(F)(F)F)cc6)cnc5N)cc4)OCC)cc3)cnc2N)c(F)c1)OCC
InChIInChI=1S/C46H48F4N8O12P2S2/c1-4-67-71(61,68-5-2)27-74(65,66)35-21-22-37(36(47)24-35)58-45(60)41-43(52)54-25-38(57-41)30-11-9-29(10-12-30)8-7-23-70-72(62,69-6-3)28-73(63,64)34-19-17-33(18-20-34)55-44(59)40-42(51)53-26-39(56-40)31-13-15-32(16-14-31)46(48,49)50/h9-22,24-26H,4-8,23,27-28H2,1-3H3,(H2,51,53)(H2,52,54)(H,55,59)(H,58,60)
InChIKeyHTNOACZSHNXIIF-UHFFFAOYSA-N
XLogP9.03
TPSA301.14 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.01
LogP ≤ 59.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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 3-amino-6-[4-[3-[[4-[[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-(diethoxyphosphorylmethylsulfonyl)-2-fluorophenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[4-[3-[[4-[[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-(diethoxyphosphorylmethylsulfonyl)-2-fluorophenyl]pyrazine-2-carboxamide (CID 166696464) is 3-amino-6-[4-[3-[[4-[[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-(diethoxyphosphorylmethylsulfonyl)-2-fluorophenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[4-[3-[[4-[[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-(diethoxyphosphorylmethylsulfonyl)-2-fluorophenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[4-[3-[[4-[[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-(diethoxyphosphorylmethylsulfonyl)-2-fluorophenyl]pyrazine-2-carboxamide is CCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(CCCOP(=O)(CS(=O)(=O)c4ccc(NC(=O)c5nc(-c6ccc(C(F)(F)F)cc6)cnc5N)cc4)OCC)cc3)cnc2N)c(F)c1)OCC.
What is the InChIKey of 3-amino-6-[4-[3-[[4-[[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-(diethoxyphosphorylmethylsulfonyl)-2-fluorophenyl]pyrazine-2-carboxamide?
The InChIKey is HTNOACZSHNXIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48F4N8O12P2S2/c1-4-67-71(61,68-5-2)27-74(65,66)35-21-22-37(36(47)24-35)58-45(60)41-43(52)54-25-38(57-41)30-11-9-29(10-12-30)8-7-23-70-72(62,69-6-3)28-73(63,64)34-19-17-33(18-20-34)55-44(59)40-42(51)53-26-39(56-40)31-13-15-32(16-14-31)46(48,49)50/h9-22,24-26H,4-8,23,27-28H2,1-3H3,(H2,51,53)(H2,52,54)(H,55,59)(H,58,60).
What are the key properties of 3-amino-6-[4-[3-[[4-[[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-(diethoxyphosphorylmethylsulfonyl)-2-fluorophenyl]pyrazine-2-carboxamide?
3-amino-6-[4-[3-[[4-[[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-(diethoxyphosphorylmethylsulfonyl)-2-fluorophenyl]pyrazine-2-carboxamide has a molecular weight of 1107.01 g/mol, XLogP of 9.03, 23 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-[3-[[4-[[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-(diethoxyphosphorylmethylsulfonyl)-2-fluorophenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 166696464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).