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BKIMQMUSJDOHKN-UHFFFAOYSA-N

C38H37F3N10O3 — CID 157376082

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2,3-dimethyl-5-[(1-methyl-4-phenylimidazol-2-yl)methoxy]pyrazolo[1,5-a]pyrimidine;methanol;6-[(1-methyl-4-phenylimidazol-2-yl)methoxy]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
SMILESCO.Cc1nn2ccc(OCc3nc(-c4ccccc4)cn3C)nc2c1C.Cn1cc(-c2ccccc2)nc1COc1ccc2nc(C(F)(F)F)cn2n1
InChIInChI=1S/C19H19N5O.C18H14F3N5O.CH4O/c1-13-14(2)22-24-10-9-18(21-19(13)24)25-12-17-20-16(11-23(17)3)15-7-5-4-6-8-15;1-25-9-13(12-5-3-2-4-6-12)22-16(25)11-27-17-8-7-15-23-14(18(19,20)21)10-26(15)24-17;1-2/h4-11H,12H2,1-3H3;2-10H,11H2,1H3;2H,1H3
InChIKeyBKIMQMUSJDOHKN-UHFFFAOYSA-N
MW738.78 g/mol
LogP6.66
Rot. Bonds8

About BKIMQMUSJDOHKN-UHFFFAOYSA-N

BKIMQMUSJDOHKN-UHFFFAOYSA-N (PubChem CID 157376082) has the molecular formula C38H37F3N10O3 and a molecular weight of 738.78 g/mol. Its IUPAC name is 2,3-dimethyl-5-[(1-methyl-4-phenylimidazol-2-yl)methoxy]pyrazolo[1,5-a]pyrimidine;methanol;6-[(1-methyl-4-phenylimidazol-2-yl)methoxy]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine.

Molecular Properties

Compound NameBKIMQMUSJDOHKN-UHFFFAOYSA-N
PubChem CID157376082
Molecular FormulaC38H37F3N10O3
Molecular Weight738.78 g/mol
Exact Mass738.30
IUPAC Name2,3-dimethyl-5-[(1-methyl-4-phenylimidazol-2-yl)methoxy]pyrazolo[1,5-a]pyrimidine;methanol;6-[(1-methyl-4-phenylimidazol-2-yl)methoxy]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
SMILESCO.Cc1nn2ccc(OCc3nc(-c4ccccc4)cn3C)nc2c1C.Cn1cc(-c2ccccc2)nc1COc1ccc2nc(C(F)(F)F)cn2n1
InChIInChI=1S/C19H19N5O.C18H14F3N5O.CH4O/c1-13-14(2)22-24-10-9-18(21-19(13)24)25-12-17-20-16(11-23(17)3)15-7-5-4-6-8-15;1-25-9-13(12-5-3-2-4-6-12)22-16(25)11-27-17-8-7-15-23-14(18(19,20)21)10-26(15)24-17;1-2/h4-11H,12H2,1-3H3;2-10H,11H2,1H3;2H,1H3
InChIKeyBKIMQMUSJDOHKN-UHFFFAOYSA-N
XLogP6.66
TPSA134.71 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.78
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of BKIMQMUSJDOHKN-UHFFFAOYSA-N?
The IUPAC name of BKIMQMUSJDOHKN-UHFFFAOYSA-N (CID 157376082) is 2,3-dimethyl-5-[(1-methyl-4-phenylimidazol-2-yl)methoxy]pyrazolo[1,5-a]pyrimidine;methanol;6-[(1-methyl-4-phenylimidazol-2-yl)methoxy]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine.
What is the SMILES notation for BKIMQMUSJDOHKN-UHFFFAOYSA-N?
The canonical SMILES for BKIMQMUSJDOHKN-UHFFFAOYSA-N is CO.Cc1nn2ccc(OCc3nc(-c4ccccc4)cn3C)nc2c1C.Cn1cc(-c2ccccc2)nc1COc1ccc2nc(C(F)(F)F)cn2n1.
What is the InChIKey of BKIMQMUSJDOHKN-UHFFFAOYSA-N?
The InChIKey is BKIMQMUSJDOHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O.C18H14F3N5O.CH4O/c1-13-14(2)22-24-10-9-18(21-19(13)24)25-12-17-20-16(11-23(17)3)15-7-5-4-6-8-15;1-25-9-13(12-5-3-2-4-6-12)22-16(25)11-27-17-8-7-15-23-14(18(19,20)21)10-26(15)24-17;1-2/h4-11H,12H2,1-3H3;2-10H,11H2,1H3;2H,1H3.
What are the key properties of BKIMQMUSJDOHKN-UHFFFAOYSA-N?
BKIMQMUSJDOHKN-UHFFFAOYSA-N has a molecular weight of 738.78 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for BKIMQMUSJDOHKN-UHFFFAOYSA-N is sourced from PubChem (CID 157376082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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