1-[4-fluoro-3-[6-(5-methyl-1H-pyrazol-4-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C24H16F4N6O2 — CID 90403765

IUPAC1-[4-fluoro-3-[6-(5-methyl-1H-pyrazol-4-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1[nH]ncc1-c1cnc2nc(-c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3F)oc2c1
InChIInChI=1S/C24H16F4N6O2/c1-12-18(11-30-34-12)13-8-20-21(29-10-13)33-22(36-20)17-9-16(6-7-19(17)25)32-23(35)31-15-4-2-14(3-5-15)24(26,27)28/h2-11H,1H3,(H,30,34)(H2,31,32,35)
InChIKeyILCRULSDJLWOOV-UHFFFAOYSA-N
MW496.42 g/mol
LogP6.39
Rot. Bonds4

About 1-[4-fluoro-3-[6-(5-methyl-1H-pyrazol-4-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-fluoro-3-[6-(5-methyl-1H-pyrazol-4-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 90403765) has the molecular formula C24H16F4N6O2 and a molecular weight of 496.42 g/mol. Its IUPAC name is 1-[4-fluoro-3-[6-(5-methyl-1H-pyrazol-4-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-fluoro-3-[6-(5-methyl-1H-pyrazol-4-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID90403765
Molecular FormulaC24H16F4N6O2
Molecular Weight496.42 g/mol
Exact Mass496.13
IUPAC Name1-[4-fluoro-3-[6-(5-methyl-1H-pyrazol-4-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1[nH]ncc1-c1cnc2nc(-c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3F)oc2c1
InChIInChI=1S/C24H16F4N6O2/c1-12-18(11-30-34-12)13-8-20-21(29-10-13)33-22(36-20)17-9-16(6-7-19(17)25)32-23(35)31-15-4-2-14(3-5-15)24(26,27)28/h2-11H,1H3,(H,30,34)(H2,31,32,35)
InChIKeyILCRULSDJLWOOV-UHFFFAOYSA-N
XLogP6.39
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.42
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-fluoro-3-[6-(5-methyl-1H-pyrazol-4-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-[6-(5-methyl-1H-pyrazol-4-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-fluoro-3-[6-(5-methyl-1H-pyrazol-4-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 90403765) is 1-[4-fluoro-3-[6-(5-methyl-1H-pyrazol-4-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-fluoro-3-[6-(5-methyl-1H-pyrazol-4-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-fluoro-3-[6-(5-methyl-1H-pyrazol-4-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is Cc1[nH]ncc1-c1cnc2nc(-c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3F)oc2c1.
What is the InChIKey of 1-[4-fluoro-3-[6-(5-methyl-1H-pyrazol-4-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is ILCRULSDJLWOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4N6O2/c1-12-18(11-30-34-12)13-8-20-21(29-10-13)33-22(36-20)17-9-16(6-7-19(17)25)32-23(35)31-15-4-2-14(3-5-15)24(26,27)28/h2-11H,1H3,(H,30,34)(H2,31,32,35).
What are the key properties of 1-[4-fluoro-3-[6-(5-methyl-1H-pyrazol-4-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-fluoro-3-[6-(5-methyl-1H-pyrazol-4-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 496.42 g/mol, XLogP of 6.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-[6-(5-methyl-1H-pyrazol-4-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90403765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).