6-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 3-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-6-carboxylate

C41H28F10N10O3 — CID 118094720

IUPAC6-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 3-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-6-carboxylate
SMILESCCc1nc2cc(F)c(F)cc2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.COC(=O)c1ccc2nc(C(F)(F)F)c(-c3cncc(Nc4ccc(OC(F)F)cc4)n3)n2c1
InChIInChI=1S/C21H14F5N5O3.C20H14F5N5/c1-33-19(32)11-2-7-16-30-18(21(24,25)26)17(31(16)10-11)14-8-27-9-15(29-14)28-12-3-5-13(6-4-12)34-20(22)23;1-2-18-28-15-7-13(21)14(22)8-16(15)30(18)19-10-26-9-17(29-19)27-12-5-3-11(4-6-12)20(23,24)25/h2-10,20H,1H3,(H,28,29);3-10H,2H2,1H3,(H,27,29)
InChIKeyVSPKAKJJZZJMHE-UHFFFAOYSA-N
MW898.72 g/mol
LogP10.36
Rot. Bonds10

About 6-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 3-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-6-carboxylate

6-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 3-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-6-carboxylate (PubChem CID 118094720) has the molecular formula C41H28F10N10O3 and a molecular weight of 898.72 g/mol. Its IUPAC name is 6-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 3-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Name6-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 3-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-6-carboxylate
PubChem CID118094720
Molecular FormulaC41H28F10N10O3
Molecular Weight898.72 g/mol
Exact Mass898.22
IUPAC Name6-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 3-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-6-carboxylate
SMILESCCc1nc2cc(F)c(F)cc2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.COC(=O)c1ccc2nc(C(F)(F)F)c(-c3cncc(Nc4ccc(OC(F)F)cc4)n3)n2c1
InChIInChI=1S/C21H14F5N5O3.C20H14F5N5/c1-33-19(32)11-2-7-16-30-18(21(24,25)26)17(31(16)10-11)14-8-27-9-15(29-14)28-12-3-5-13(6-4-12)34-20(22)23;1-2-18-28-15-7-13(21)14(22)8-16(15)30(18)19-10-26-9-17(29-19)27-12-5-3-11(4-6-12)20(23,24)25/h2-10,20H,1H3,(H,28,29);3-10H,2H2,1H3,(H,27,29)
InChIKeyVSPKAKJJZZJMHE-UHFFFAOYSA-N
XLogP10.36
TPSA146.27 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.72
LogP ≤ 510.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 6-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 3-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 3-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-6-carboxylate?
The IUPAC name of 6-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 3-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-6-carboxylate (CID 118094720) is 6-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 3-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-6-carboxylate.
What is the SMILES notation for 6-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 3-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-6-carboxylate?
The canonical SMILES for 6-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 3-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-6-carboxylate is CCc1nc2cc(F)c(F)cc2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.COC(=O)c1ccc2nc(C(F)(F)F)c(-c3cncc(Nc4ccc(OC(F)F)cc4)n3)n2c1.
What is the InChIKey of 6-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 3-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-6-carboxylate?
The InChIKey is VSPKAKJJZZJMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5N5O3.C20H14F5N5/c1-33-19(32)11-2-7-16-30-18(21(24,25)26)17(31(16)10-11)14-8-27-9-15(29-14)28-12-3-5-13(6-4-12)34-20(22)23;1-2-18-28-15-7-13(21)14(22)8-16(15)30(18)19-10-26-9-17(29-19)27-12-5-3-11(4-6-12)20(23,24)25/h2-10,20H,1H3,(H,28,29);3-10H,2H2,1H3,(H,27,29).
What are the key properties of 6-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 3-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-6-carboxylate?
6-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 3-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-6-carboxylate has a molecular weight of 898.72 g/mol, XLogP of 10.36, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 3-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 118094720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).