5-[1-tert-butyl-2-[5-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine

C26H24F3N7O — CID 53236258

IUPAC5-[1-tert-butyl-2-[5-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine
SMILESCOc1ccc(-n2ccc(C(F)(F)F)n2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1
InChIInChI=1S/C26H24F3N7O/c1-25(2,3)36-21-7-5-15(16-13-31-24(30)32-14-16)11-19(21)33-23(36)18-12-17(37-4)6-8-20(18)35-10-9-22(34-35)26(27,28)29/h5-14H,1-4H3,(H2,30,31,32)
InChIKeyFPJHNLCWOPBYJW-UHFFFAOYSA-N
MW507.52 g/mol
LogP5.71
Rot. Bonds4

About 5-[1-tert-butyl-2-[5-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine

5-[1-tert-butyl-2-[5-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine (PubChem CID 53236258) has the molecular formula C26H24F3N7O and a molecular weight of 507.52 g/mol. Its IUPAC name is 5-[1-tert-butyl-2-[5-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[1-tert-butyl-2-[5-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine
PubChem CID53236258
Molecular FormulaC26H24F3N7O
Molecular Weight507.52 g/mol
Exact Mass507.20
IUPAC Name5-[1-tert-butyl-2-[5-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine
SMILESCOc1ccc(-n2ccc(C(F)(F)F)n2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1
InChIInChI=1S/C26H24F3N7O/c1-25(2,3)36-21-7-5-15(16-13-31-24(30)32-14-16)11-19(21)33-23(36)18-12-17(37-4)6-8-20(18)35-10-9-22(34-35)26(27,28)29/h5-14H,1-4H3,(H2,30,31,32)
InChIKeyFPJHNLCWOPBYJW-UHFFFAOYSA-N
XLogP5.71
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.52
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-tert-butyl-2-[5-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 5-[1-tert-butyl-2-[5-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine (CID 53236258) is 5-[1-tert-butyl-2-[5-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[1-tert-butyl-2-[5-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[1-tert-butyl-2-[5-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine is COc1ccc(-n2ccc(C(F)(F)F)n2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1.
What is the InChIKey of 5-[1-tert-butyl-2-[5-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
The InChIKey is FPJHNLCWOPBYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O/c1-25(2,3)36-21-7-5-15(16-13-31-24(30)32-14-16)11-19(21)33-23(36)18-12-17(37-4)6-8-20(18)35-10-9-22(34-35)26(27,28)29/h5-14H,1-4H3,(H2,30,31,32).
What are the key properties of 5-[1-tert-butyl-2-[5-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
5-[1-tert-butyl-2-[5-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine has a molecular weight of 507.52 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-tert-butyl-2-[5-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 53236258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).