3-[4-(morpholin-4-ylmethyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol

C25H25F3N6O2 — CID 135857382

IUPAC3-[4-(morpholin-4-ylmethyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol
SMILESOc1c(-c2ccc(CN3CCOCC3)cc2)nn(CC(F)(F)F)c1-c1nc2cc3c(cc2[nH]1)CNC3
InChIInChI=1S/C25H25F3N6O2/c26-25(27,28)14-34-22(24-30-19-9-17-11-29-12-18(17)10-20(19)31-24)23(35)21(32-34)16-3-1-15(2-4-16)13-33-5-7-36-8-6-33/h1-4,9-10,29,35H,5-8,11-14H2,(H,30,31)
InChIKeySNRJURZVIWQDQR-UHFFFAOYSA-N
MW498.51 g/mol
LogP3.80
Rot. Bonds5

About 3-[4-(morpholin-4-ylmethyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol

3-[4-(morpholin-4-ylmethyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol (PubChem CID 135857382) has the molecular formula C25H25F3N6O2 and a molecular weight of 498.51 g/mol. Its IUPAC name is 3-[4-(morpholin-4-ylmethyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol.

Molecular Properties

Compound Name3-[4-(morpholin-4-ylmethyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol
PubChem CID135857382
Molecular FormulaC25H25F3N6O2
Molecular Weight498.51 g/mol
Exact Mass498.20
IUPAC Name3-[4-(morpholin-4-ylmethyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol
SMILESOc1c(-c2ccc(CN3CCOCC3)cc2)nn(CC(F)(F)F)c1-c1nc2cc3c(cc2[nH]1)CNC3
InChIInChI=1S/C25H25F3N6O2/c26-25(27,28)14-34-22(24-30-19-9-17-11-29-12-18(17)10-20(19)31-24)23(35)21(32-34)16-3-1-15(2-4-16)13-33-5-7-36-8-6-33/h1-4,9-10,29,35H,5-8,11-14H2,(H,30,31)
InChIKeySNRJURZVIWQDQR-UHFFFAOYSA-N
XLogP3.80
TPSA91.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(morpholin-4-ylmethyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol?
The IUPAC name of 3-[4-(morpholin-4-ylmethyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol (CID 135857382) is 3-[4-(morpholin-4-ylmethyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol.
What is the SMILES notation for 3-[4-(morpholin-4-ylmethyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol?
The canonical SMILES for 3-[4-(morpholin-4-ylmethyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol is Oc1c(-c2ccc(CN3CCOCC3)cc2)nn(CC(F)(F)F)c1-c1nc2cc3c(cc2[nH]1)CNC3.
What is the InChIKey of 3-[4-(morpholin-4-ylmethyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol?
The InChIKey is SNRJURZVIWQDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O2/c26-25(27,28)14-34-22(24-30-19-9-17-11-29-12-18(17)10-20(19)31-24)23(35)21(32-34)16-3-1-15(2-4-16)13-33-5-7-36-8-6-33/h1-4,9-10,29,35H,5-8,11-14H2,(H,30,31).
What are the key properties of 3-[4-(morpholin-4-ylmethyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol?
3-[4-(morpholin-4-ylmethyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol has a molecular weight of 498.51 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(morpholin-4-ylmethyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol is sourced from PubChem (CID 135857382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).