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QQIYGHMYZIIEPI-UHFFFAOYSA-N

C24H20F3N7O2 — CID 58587746

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

IUPAC1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccn3)cc2C)n1
InChIInChI=1S/C24H20F3N7O2/c1-14-12-16(32-23(35)34-20-13-15(7-10-29-20)24(25,26)27)5-6-19(14)36-21-17(4-3-9-30-21)18-8-11-31-22(28-2)33-18/h3-13H,1-2H3,(H,28,31,33)(H2,29,32,34,35)
InChIKeyQQIYGHMYZIIEPI-UHFFFAOYSA-N
MW495.47 g/mol
LogP5.74
Rot. Bonds6

About QQIYGHMYZIIEPI-UHFFFAOYSA-N

QQIYGHMYZIIEPI-UHFFFAOYSA-N (PubChem CID 58587746) has the molecular formula C24H20F3N7O2 and a molecular weight of 495.47 g/mol. Its IUPAC name is 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound NameQQIYGHMYZIIEPI-UHFFFAOYSA-N
PubChem CID58587746
Molecular FormulaC24H20F3N7O2
Molecular Weight495.47 g/mol
Exact Mass495.16
IUPAC Name1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccn3)cc2C)n1
InChIInChI=1S/C24H20F3N7O2/c1-14-12-16(32-23(35)34-20-13-15(7-10-29-20)24(25,26)27)5-6-19(14)36-21-17(4-3-9-30-21)18-8-11-31-22(28-2)33-18/h3-13H,1-2H3,(H,28,31,33)(H2,29,32,34,35)
InChIKeyQQIYGHMYZIIEPI-UHFFFAOYSA-N
XLogP5.74
TPSA113.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.47
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of QQIYGHMYZIIEPI-UHFFFAOYSA-N?
The IUPAC name of QQIYGHMYZIIEPI-UHFFFAOYSA-N (CID 58587746) is 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for QQIYGHMYZIIEPI-UHFFFAOYSA-N?
The canonical SMILES for QQIYGHMYZIIEPI-UHFFFAOYSA-N is CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccn3)cc2C)n1.
What is the InChIKey of QQIYGHMYZIIEPI-UHFFFAOYSA-N?
The InChIKey is QQIYGHMYZIIEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O2/c1-14-12-16(32-23(35)34-20-13-15(7-10-29-20)24(25,26)27)5-6-19(14)36-21-17(4-3-9-30-21)18-8-11-31-22(28-2)33-18/h3-13H,1-2H3,(H,28,31,33)(H2,29,32,34,35).
What are the key properties of QQIYGHMYZIIEPI-UHFFFAOYSA-N?
QQIYGHMYZIIEPI-UHFFFAOYSA-N has a molecular weight of 495.47 g/mol, XLogP of 5.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for QQIYGHMYZIIEPI-UHFFFAOYSA-N is sourced from PubChem (CID 58587746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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