N-[4-amino-1-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-oxobutyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazine-2-carboxamide

C31H24F6N10O4 — CID 87836988

IUPACN-[4-amino-1-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-oxobutyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazine-2-carboxamide
SMILESCOc1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(C(=O)NC(CCC(N)=O)c2cnc(-n3c(C(F)(F)F)nc4cc(OC)ccc43)cn2)cn1
InChIInChI=1S/C31H24F6N10O4/c1-50-15-3-6-22-18(9-15)44-28(30(32,33)34)46(22)25-13-39-20(11-41-25)17(5-8-24(38)48)43-27(49)21-12-42-26(14-40-21)47-23-7-4-16(51-2)10-19(23)45-29(47)31(35,36)37/h3-4,6-7,9-14,17H,5,8H2,1-2H3,(H2,38,48)(H,43,49)
InChIKeyLCMLBLVDHGXCDT-UHFFFAOYSA-N
MW714.59 g/mol
LogP4.74
Rot. Bonds10

About N-[4-amino-1-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-oxobutyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazine-2-carboxamide

N-[4-amino-1-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-oxobutyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazine-2-carboxamide (PubChem CID 87836988) has the molecular formula C31H24F6N10O4 and a molecular weight of 714.59 g/mol. Its IUPAC name is N-[4-amino-1-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-oxobutyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-1-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-oxobutyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazine-2-carboxamide
PubChem CID87836988
Molecular FormulaC31H24F6N10O4
Molecular Weight714.59 g/mol
Exact Mass714.19
IUPAC NameN-[4-amino-1-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-oxobutyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazine-2-carboxamide
SMILESCOc1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(C(=O)NC(CCC(N)=O)c2cnc(-n3c(C(F)(F)F)nc4cc(OC)ccc43)cn2)cn1
InChIInChI=1S/C31H24F6N10O4/c1-50-15-3-6-22-18(9-15)44-28(30(32,33)34)46(22)25-13-39-20(11-41-25)17(5-8-24(38)48)43-27(49)21-12-42-26(14-40-21)47-23-7-4-16(51-2)10-19(23)45-29(47)31(35,36)37/h3-4,6-7,9-14,17H,5,8H2,1-2H3,(H2,38,48)(H,43,49)
InChIKeyLCMLBLVDHGXCDT-UHFFFAOYSA-N
XLogP4.74
TPSA177.85 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.59
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-oxobutyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[4-amino-1-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-oxobutyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazine-2-carboxamide (CID 87836988) is N-[4-amino-1-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-oxobutyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[4-amino-1-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-oxobutyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[4-amino-1-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-oxobutyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazine-2-carboxamide is COc1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(C(=O)NC(CCC(N)=O)c2cnc(-n3c(C(F)(F)F)nc4cc(OC)ccc43)cn2)cn1.
What is the InChIKey of N-[4-amino-1-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-oxobutyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazine-2-carboxamide?
The InChIKey is LCMLBLVDHGXCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F6N10O4/c1-50-15-3-6-22-18(9-15)44-28(30(32,33)34)46(22)25-13-39-20(11-41-25)17(5-8-24(38)48)43-27(49)21-12-42-26(14-40-21)47-23-7-4-16(51-2)10-19(23)45-29(47)31(35,36)37/h3-4,6-7,9-14,17H,5,8H2,1-2H3,(H2,38,48)(H,43,49).
What are the key properties of N-[4-amino-1-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-oxobutyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazine-2-carboxamide?
N-[4-amino-1-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-oxobutyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazine-2-carboxamide has a molecular weight of 714.59 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-oxobutyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 87836988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).