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

C27H19F4N5O2 — CID 90403323

IUPAC1-[4-fluoro-3-[6-[4-(methylamino)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCNc1ccc(-c2cnc3nc(-c4cc(NC(=O)Nc5ccc(C(F)(F)F)cc5)ccc4F)oc3c2)cc1
InChIInChI=1S/C27H19F4N5O2/c1-32-18-6-2-15(3-7-18)16-12-23-24(33-14-16)36-25(38-23)21-13-20(10-11-22(21)28)35-26(37)34-19-8-4-17(5-9-19)27(29,30)31/h2-14,32H,1H3,(H2,34,35,37)
InChIKeyCNEMTHHVAMVGOE-UHFFFAOYSA-N
MW521.47 g/mol
LogP7.40
Rot. Bonds5

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

1-[4-fluoro-3-[6-[4-(methylamino)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 90403323) has the molecular formula C27H19F4N5O2 and a molecular weight of 521.47 g/mol. Its IUPAC name is 1-[4-fluoro-3-[6-[4-(methylamino)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-fluoro-3-[6-[4-(methylamino)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID90403323
Molecular FormulaC27H19F4N5O2
Molecular Weight521.47 g/mol
Exact Mass521.15
IUPAC Name1-[4-fluoro-3-[6-[4-(methylamino)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCNc1ccc(-c2cnc3nc(-c4cc(NC(=O)Nc5ccc(C(F)(F)F)cc5)ccc4F)oc3c2)cc1
InChIInChI=1S/C27H19F4N5O2/c1-32-18-6-2-15(3-7-18)16-12-23-24(33-14-16)36-25(38-23)21-13-20(10-11-22(21)28)35-26(37)34-19-8-4-17(5-9-19)27(29,30)31/h2-14,32H,1H3,(H2,34,35,37)
InChIKeyCNEMTHHVAMVGOE-UHFFFAOYSA-N
XLogP7.40
TPSA92.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.47
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
1-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 727768
1-(1H-indazol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 108896278
2-methyl-N-[3-[4-(trifluoromethyl)phenyl]quinolin-7-yl]pyrazole-3-carboxamide
CID 137498224
2,6-difluoro-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzamide
CID 134122808
1-(3,4-difluorophenyl)-3-[5-[4-(trifluoromethyl)phenoxy]pyrimidin-2-yl]urea;ethane
CID 156724558
1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 19433217
1-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 3654278
2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 58829062
1-(5-iodo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 1471569
2-fluoro-N-[2-fluoro-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide
CID 121264642

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-[6-[4-(methylamino)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-fluoro-3-[6-[4-(methylamino)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 90403323) is 1-[4-fluoro-3-[6-[4-(methylamino)phenyl]-[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-[4-(methylamino)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-fluoro-3-[6-[4-(methylamino)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is CNc1ccc(-c2cnc3nc(-c4cc(NC(=O)Nc5ccc(C(F)(F)F)cc5)ccc4F)oc3c2)cc1.
What is the InChIKey of 1-[4-fluoro-3-[6-[4-(methylamino)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is CNEMTHHVAMVGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F4N5O2/c1-32-18-6-2-15(3-7-18)16-12-23-24(33-14-16)36-25(38-23)21-13-20(10-11-22(21)28)35-26(37)34-19-8-4-17(5-9-19)27(29,30)31/h2-14,32H,1H3,(H2,34,35,37).
What are the key properties of 1-[4-fluoro-3-[6-[4-(methylamino)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-fluoro-3-[6-[4-(methylamino)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 521.47 g/mol, XLogP of 7.40, 5 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-[4-(methylamino)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90403323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).