2-[4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;tris(2,2,2-trifluoroacetic acid)

C27H24F9N5O7 — CID 117076981

IUPAC2-[4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;tris(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(C2CNCC2c2nc3ccc(-c4cn[nH]c4)cc3[nH]2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N5O.3C2HF3O2/c1-27-16-5-2-13(3-6-16)17-11-22-12-18(17)21-25-19-7-4-14(8-20(19)26-21)15-9-23-24-10-15;3*3-2(4,5)1(6)7/h2-10,17-18,22H,11-12H2,1H3,(H,23,24)(H,25,26);3*(H,6,7)
InChIKeyRDLNTBWYHFAVGJ-UHFFFAOYSA-N
MW701.50 g/mol
LogP5.33
Rot. Bonds4

About 2-[4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;tris(2,2,2-trifluoroacetic acid)

2-[4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 117076981) has the molecular formula C27H24F9N5O7 and a molecular weight of 701.50 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;tris(2,2,2-trifluoroacetic acid)
PubChem CID117076981
Molecular FormulaC27H24F9N5O7
Molecular Weight701.50 g/mol
Exact Mass701.15
IUPAC Name2-[4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;tris(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(C2CNCC2c2nc3ccc(-c4cn[nH]c4)cc3[nH]2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N5O.3C2HF3O2/c1-27-16-5-2-13(3-6-16)17-11-22-12-18(17)21-25-19-7-4-14(8-20(19)26-21)15-9-23-24-10-15;3*3-2(4,5)1(6)7/h2-10,17-18,22H,11-12H2,1H3,(H,23,24)(H,25,26);3*(H,6,7)
InChIKeyRDLNTBWYHFAVGJ-UHFFFAOYSA-N
XLogP5.33
TPSA190.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.50
LogP ≤ 55.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;tris(2,2,2-trifluoroacetic acid) (CID 117076981) is 2-[4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;tris(2,2,2-trifluoroacetic acid) is COc1ccc(C2CNCC2c2nc3ccc(-c4cn[nH]c4)cc3[nH]2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is RDLNTBWYHFAVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O.3C2HF3O2/c1-27-16-5-2-13(3-6-16)17-11-22-12-18(17)21-25-19-7-4-14(8-20(19)26-21)15-9-23-24-10-15;3*3-2(4,5)1(6)7/h2-10,17-18,22H,11-12H2,1H3,(H,23,24)(H,25,26);3*(H,6,7).
What are the key properties of 2-[4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;tris(2,2,2-trifluoroacetic acid)?
2-[4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 701.50 g/mol, XLogP of 5.33, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).