5-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carbonitrile

C23H23F3N6O2 — CID 130366798

IUPAC5-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carbonitrile
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3ccc(C#N)n3CC(F)(F)F)n(C)c12
InChIInChI=1S/C23H23F3N6O2/c1-30-20-15(29-21(30)17-6-4-14(9-27)32(17)11-23(24,25)26)7-13(8-18(20)34-2)22(33)31-10-12-3-5-16(31)19(12)28/h4,6-8,12,16,19H,3,5,10-11,28H2,1-2H3/t12-,16-,19-/m1/s1
InChIKeyYWURPRUXLSYNGC-SMNXXWJPSA-N
MW472.47 g/mol
LogP3.05
Rot. Bonds4

About 5-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carbonitrile

5-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carbonitrile (PubChem CID 130366798) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 5-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carbonitrile
PubChem CID130366798
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC Name5-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carbonitrile
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3ccc(C#N)n3CC(F)(F)F)n(C)c12
InChIInChI=1S/C23H23F3N6O2/c1-30-20-15(29-21(30)17-6-4-14(9-27)32(17)11-23(24,25)26)7-13(8-18(20)34-2)22(33)31-10-12-3-5-16(31)19(12)28/h4,6-8,12,16,19H,3,5,10-11,28H2,1-2H3/t12-,16-,19-/m1/s1
InChIKeyYWURPRUXLSYNGC-SMNXXWJPSA-N
XLogP3.05
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carbonitrile?
The IUPAC name of 5-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carbonitrile (CID 130366798) is 5-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 5-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carbonitrile?
The canonical SMILES for 5-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carbonitrile is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3ccc(C#N)n3CC(F)(F)F)n(C)c12.
What is the InChIKey of 5-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carbonitrile?
The InChIKey is YWURPRUXLSYNGC-SMNXXWJPSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c1-30-20-15(29-21(30)17-6-4-14(9-27)32(17)11-23(24,25)26)7-13(8-18(20)34-2)22(33)31-10-12-3-5-16(31)19(12)28/h4,6-8,12,16,19H,3,5,10-11,28H2,1-2H3/t12-,16-,19-/m1/s1.
What are the key properties of 5-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carbonitrile?
5-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carbonitrile has a molecular weight of 472.47 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 130366798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).