3-[4-(1H-pyrazolo[4,5-b]pyridin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione

C21H13F3N6O3 — CID 165166928

IUPAC3-[4-(1H-pyrazolo[4,5-b]pyridin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione
SMILESO=C1CN(c2cncc(C(F)(F)F)c2)C(=O)N1c1ccc(Oc2cnc3cn[nH]c3c2)cc1
InChIInChI=1S/C21H13F3N6O3/c22-21(23,24)12-5-14(8-25-7-12)29-11-19(31)30(20(29)32)13-1-3-15(4-2-13)33-16-6-17-18(26-9-16)10-27-28-17/h1-10H,11H2,(H,27,28)
InChIKeyRMFADMWHAPYPDS-UHFFFAOYSA-N
MW454.37 g/mol
LogP4.14
Rot. Bonds4

About 3-[4-(1H-pyrazolo[4,5-b]pyridin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione

3-[4-(1H-pyrazolo[4,5-b]pyridin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione (PubChem CID 165166928) has the molecular formula C21H13F3N6O3 and a molecular weight of 454.37 g/mol. Its IUPAC name is 3-[4-(1H-pyrazolo[4,5-b]pyridin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-(1H-pyrazolo[4,5-b]pyridin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione
PubChem CID165166928
Molecular FormulaC21H13F3N6O3
Molecular Weight454.37 g/mol
Exact Mass454.10
IUPAC Name3-[4-(1H-pyrazolo[4,5-b]pyridin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione
SMILESO=C1CN(c2cncc(C(F)(F)F)c2)C(=O)N1c1ccc(Oc2cnc3cn[nH]c3c2)cc1
InChIInChI=1S/C21H13F3N6O3/c22-21(23,24)12-5-14(8-25-7-12)29-11-19(31)30(20(29)32)13-1-3-15(4-2-13)33-16-6-17-18(26-9-16)10-27-28-17/h1-10H,11H2,(H,27,28)
InChIKeyRMFADMWHAPYPDS-UHFFFAOYSA-N
XLogP4.14
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-pyrazolo[4,5-b]pyridin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[4-(1H-pyrazolo[4,5-b]pyridin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione (CID 165166928) is 3-[4-(1H-pyrazolo[4,5-b]pyridin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[4-(1H-pyrazolo[4,5-b]pyridin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[4-(1H-pyrazolo[4,5-b]pyridin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione is O=C1CN(c2cncc(C(F)(F)F)c2)C(=O)N1c1ccc(Oc2cnc3cn[nH]c3c2)cc1.
What is the InChIKey of 3-[4-(1H-pyrazolo[4,5-b]pyridin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?
The InChIKey is RMFADMWHAPYPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N6O3/c22-21(23,24)12-5-14(8-25-7-12)29-11-19(31)30(20(29)32)13-1-3-15(4-2-13)33-16-6-17-18(26-9-16)10-27-28-17/h1-10H,11H2,(H,27,28).
What are the key properties of 3-[4-(1H-pyrazolo[4,5-b]pyridin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?
3-[4-(1H-pyrazolo[4,5-b]pyridin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione has a molecular weight of 454.37 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-pyrazolo[4,5-b]pyridin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione is sourced from PubChem (CID 165166928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).