5-[1-methyl-4-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]indol-7-yl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole

C24H17F3N6O2 — CID 157037511

IUPAC5-[1-methyl-4-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]indol-7-yl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole
SMILESCn1cnc2c1c1cc(C3CC(Oc4cncnc4)=NO3)ccc1n2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H17F3N6O2/c1-32-13-30-23-22(32)18-8-14(20-9-21(31-35-20)34-17-10-28-12-29-11-17)2-7-19(18)33(23)16-5-3-15(4-6-16)24(25,26)27/h2-8,10-13,20H,9H2,1H3
InChIKeyYJQSNFNNFJQKOV-UHFFFAOYSA-N
MW478.43 g/mol
LogP5.18
Rot. Bonds3

About 5-[1-methyl-4-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]indol-7-yl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole

5-[1-methyl-4-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]indol-7-yl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole (PubChem CID 157037511) has the molecular formula C24H17F3N6O2 and a molecular weight of 478.43 g/mol. Its IUPAC name is 5-[1-methyl-4-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]indol-7-yl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-[1-methyl-4-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]indol-7-yl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole
PubChem CID157037511
Molecular FormulaC24H17F3N6O2
Molecular Weight478.43 g/mol
Exact Mass478.14
IUPAC Name5-[1-methyl-4-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]indol-7-yl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole
SMILESCn1cnc2c1c1cc(C3CC(Oc4cncnc4)=NO3)ccc1n2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H17F3N6O2/c1-32-13-30-23-22(32)18-8-14(20-9-21(31-35-20)34-17-10-28-12-29-11-17)2-7-19(18)33(23)16-5-3-15(4-6-16)24(25,26)27/h2-8,10-13,20H,9H2,1H3
InChIKeyYJQSNFNNFJQKOV-UHFFFAOYSA-N
XLogP5.18
TPSA79.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-methyl-4-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]indol-7-yl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-[1-methyl-4-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]indol-7-yl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole (CID 157037511) is 5-[1-methyl-4-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]indol-7-yl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-[1-methyl-4-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]indol-7-yl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-[1-methyl-4-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]indol-7-yl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole is Cn1cnc2c1c1cc(C3CC(Oc4cncnc4)=NO3)ccc1n2-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[1-methyl-4-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]indol-7-yl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole?
The InChIKey is YJQSNFNNFJQKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6O2/c1-32-13-30-23-22(32)18-8-14(20-9-21(31-35-20)34-17-10-28-12-29-11-17)2-7-19(18)33(23)16-5-3-15(4-6-16)24(25,26)27/h2-8,10-13,20H,9H2,1H3.
What are the key properties of 5-[1-methyl-4-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]indol-7-yl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole?
5-[1-methyl-4-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]indol-7-yl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole has a molecular weight of 478.43 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-methyl-4-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]indol-7-yl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 157037511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).