3-[4-[3-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxyphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione

C29H20ClF3N6O4 — CID 161276644

IUPAC3-[4-[3-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxyphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione
SMILESCOc1ccc(Cn2nc(Cl)c3cc(Oc4ccc(N5C(=O)CN(c6cncc(C(F)(F)F)c6)C5=O)cc4)cnc32)cc1
InChIInChI=1S/C29H20ClF3N6O4/c1-42-21-6-2-17(3-7-21)15-38-27-24(26(30)36-38)11-23(14-35-27)43-22-8-4-19(5-9-22)39-25(40)16-37(28(39)41)20-10-18(12-34-13-20)29(31,32)33/h2-14H,15-16H2,1H3
InChIKeyVENGIOIPHMJMNZ-UHFFFAOYSA-N
MW608.96 g/mol
LogP6.32
Rot. Bonds7

About 3-[4-[3-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxyphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione

3-[4-[3-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxyphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione (PubChem CID 161276644) has the molecular formula C29H20ClF3N6O4 and a molecular weight of 608.96 g/mol. Its IUPAC name is 3-[4-[3-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxyphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[3-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxyphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione
PubChem CID161276644
Molecular FormulaC29H20ClF3N6O4
Molecular Weight608.96 g/mol
Exact Mass608.12
IUPAC Name3-[4-[3-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxyphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione
SMILESCOc1ccc(Cn2nc(Cl)c3cc(Oc4ccc(N5C(=O)CN(c6cncc(C(F)(F)F)c6)C5=O)cc4)cnc32)cc1
InChIInChI=1S/C29H20ClF3N6O4/c1-42-21-6-2-17(3-7-21)15-38-27-24(26(30)36-38)11-23(14-35-27)43-22-8-4-19(5-9-22)39-25(40)16-37(28(39)41)20-10-18(12-34-13-20)29(31,32)33/h2-14H,15-16H2,1H3
InChIKeyVENGIOIPHMJMNZ-UHFFFAOYSA-N
XLogP6.32
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.96
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[3-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxyphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[4-[3-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxyphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione (CID 161276644) is 3-[4-[3-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxyphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[4-[3-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxyphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[4-[3-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxyphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione is COc1ccc(Cn2nc(Cl)c3cc(Oc4ccc(N5C(=O)CN(c6cncc(C(F)(F)F)c6)C5=O)cc4)cnc32)cc1.
What is the InChIKey of 3-[4-[3-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxyphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?
The InChIKey is VENGIOIPHMJMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF3N6O4/c1-42-21-6-2-17(3-7-21)15-38-27-24(26(30)36-38)11-23(14-35-27)43-22-8-4-19(5-9-22)39-25(40)16-37(28(39)41)20-10-18(12-34-13-20)29(31,32)33/h2-14H,15-16H2,1H3.
What are the key properties of 3-[4-[3-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxyphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?
3-[4-[3-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxyphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione has a molecular weight of 608.96 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxyphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione is sourced from PubChem (CID 161276644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).