4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide

C30H23F3N8O2 — CID 146556356

IUPAC4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4nc(-c5cccnc5)nc5c4cnn5C)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C30H23F3N8O2/c1-17-6-7-19(28(42)37-22-10-21(30(31,32)33)11-23(12-22)41-15-18(2)35-16-41)9-25(17)43-29-24-14-36-40(3)27(24)38-26(39-29)20-5-4-8-34-13-20/h4-16H,1-3H3,(H,37,42)
InChIKeyPOOXJLLPHYVKGU-UHFFFAOYSA-N
MW584.56 g/mol
LogP6.29
Rot. Bonds6

About 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide (PubChem CID 146556356) has the molecular formula C30H23F3N8O2 and a molecular weight of 584.56 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide
PubChem CID146556356
Molecular FormulaC30H23F3N8O2
Molecular Weight584.56 g/mol
Exact Mass584.19
IUPAC Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4nc(-c5cccnc5)nc5c4cnn5C)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C30H23F3N8O2/c1-17-6-7-19(28(42)37-22-10-21(30(31,32)33)11-23(12-22)41-15-18(2)35-16-41)9-25(17)43-29-24-14-36-40(3)27(24)38-26(39-29)20-5-4-8-34-13-20/h4-16H,1-3H3,(H,37,42)
InChIKeyPOOXJLLPHYVKGU-UHFFFAOYSA-N
XLogP6.29
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.56
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide (CID 146556356) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4nc(-c5cccnc5)nc5c4cnn5C)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?
The InChIKey is POOXJLLPHYVKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N8O2/c1-17-6-7-19(28(42)37-22-10-21(30(31,32)33)11-23(12-22)41-15-18(2)35-16-41)9-25(17)43-29-24-14-36-40(3)27(24)38-26(39-29)20-5-4-8-34-13-20/h4-16H,1-3H3,(H,37,42).
What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide has a molecular weight of 584.56 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide is sourced from PubChem (CID 146556356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).