1-[3-methoxy-4-[6-(trifluoromethyl)imidazo[1,5-a]pyrimidin-3-yl]phenyl]cyclopropane-1-carbonitrile

C18H13F3N4O — CID 134560286

IUPAC1-[3-methoxy-4-[6-(trifluoromethyl)imidazo[1,5-a]pyrimidin-3-yl]phenyl]cyclopropane-1-carbonitrile
SMILESCOc1cc(C2(C#N)CC2)ccc1-c1cnc2cnc(C(F)(F)F)n2c1
InChIInChI=1S/C18H13F3N4O/c1-26-14-6-12(17(10-22)4-5-17)2-3-13(14)11-7-23-15-8-24-16(18(19,20)21)25(15)9-11/h2-3,6-9H,4-5H2,1H3
InChIKeyKBXZOUJDWYNWOG-UHFFFAOYSA-N
MW358.32 g/mol
LogP3.98
Rot. Bonds3

About 1-[3-methoxy-4-[6-(trifluoromethyl)imidazo[1,5-a]pyrimidin-3-yl]phenyl]cyclopropane-1-carbonitrile

1-[3-methoxy-4-[6-(trifluoromethyl)imidazo[1,5-a]pyrimidin-3-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 134560286) has the molecular formula C18H13F3N4O and a molecular weight of 358.32 g/mol. Its IUPAC name is 1-[3-methoxy-4-[6-(trifluoromethyl)imidazo[1,5-a]pyrimidin-3-yl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-methoxy-4-[6-(trifluoromethyl)imidazo[1,5-a]pyrimidin-3-yl]phenyl]cyclopropane-1-carbonitrile
PubChem CID134560286
Molecular FormulaC18H13F3N4O
Molecular Weight358.32 g/mol
Exact Mass358.10
IUPAC Name1-[3-methoxy-4-[6-(trifluoromethyl)imidazo[1,5-a]pyrimidin-3-yl]phenyl]cyclopropane-1-carbonitrile
SMILESCOc1cc(C2(C#N)CC2)ccc1-c1cnc2cnc(C(F)(F)F)n2c1
InChIInChI=1S/C18H13F3N4O/c1-26-14-6-12(17(10-22)4-5-17)2-3-13(14)11-7-23-15-8-24-16(18(19,20)21)25(15)9-11/h2-3,6-9H,4-5H2,1H3
InChIKeyKBXZOUJDWYNWOG-UHFFFAOYSA-N
XLogP3.98
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-[6-(trifluoromethyl)imidazo[1,5-a]pyrimidin-3-yl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[3-methoxy-4-[6-(trifluoromethyl)imidazo[1,5-a]pyrimidin-3-yl]phenyl]cyclopropane-1-carbonitrile (CID 134560286) is 1-[3-methoxy-4-[6-(trifluoromethyl)imidazo[1,5-a]pyrimidin-3-yl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[3-methoxy-4-[6-(trifluoromethyl)imidazo[1,5-a]pyrimidin-3-yl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[3-methoxy-4-[6-(trifluoromethyl)imidazo[1,5-a]pyrimidin-3-yl]phenyl]cyclopropane-1-carbonitrile is COc1cc(C2(C#N)CC2)ccc1-c1cnc2cnc(C(F)(F)F)n2c1.
What is the InChIKey of 1-[3-methoxy-4-[6-(trifluoromethyl)imidazo[1,5-a]pyrimidin-3-yl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is KBXZOUJDWYNWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O/c1-26-14-6-12(17(10-22)4-5-17)2-3-13(14)11-7-23-15-8-24-16(18(19,20)21)25(15)9-11/h2-3,6-9H,4-5H2,1H3.
What are the key properties of 1-[3-methoxy-4-[6-(trifluoromethyl)imidazo[1,5-a]pyrimidin-3-yl]phenyl]cyclopropane-1-carbonitrile?
1-[3-methoxy-4-[6-(trifluoromethyl)imidazo[1,5-a]pyrimidin-3-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 358.32 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-[6-(trifluoromethyl)imidazo[1,5-a]pyrimidin-3-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 134560286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).