1-[5-fluoro-4-(2-methoxyethoxy)-2-(pyridin-3-ylamino)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C18H16F4N6O3S — CID 69236173

IUPAC1-[5-fluoro-4-(2-methoxyethoxy)-2-(pyridin-3-ylamino)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOCCOc1cc(Nc2cccnc2)c(NC(=O)Nc2nnc(C(F)(F)F)s2)cc1F
InChIInChI=1S/C18H16F4N6O3S/c1-30-5-6-31-14-8-13(24-10-3-2-4-23-9-10)12(7-11(14)19)25-16(29)26-17-28-27-15(32-17)18(20,21)22/h2-4,7-9,24H,5-6H2,1H3,(H2,25,26,28,29)
InChIKeyAFQUHWWXXJYWTB-UHFFFAOYSA-N
MW472.42 g/mol
LogP4.50
Rot. Bonds8

About 1-[5-fluoro-4-(2-methoxyethoxy)-2-(pyridin-3-ylamino)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-[5-fluoro-4-(2-methoxyethoxy)-2-(pyridin-3-ylamino)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 69236173) has the molecular formula C18H16F4N6O3S and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-[5-fluoro-4-(2-methoxyethoxy)-2-(pyridin-3-ylamino)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[5-fluoro-4-(2-methoxyethoxy)-2-(pyridin-3-ylamino)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID69236173
Molecular FormulaC18H16F4N6O3S
Molecular Weight472.42 g/mol
Exact Mass472.09
IUPAC Name1-[5-fluoro-4-(2-methoxyethoxy)-2-(pyridin-3-ylamino)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOCCOc1cc(Nc2cccnc2)c(NC(=O)Nc2nnc(C(F)(F)F)s2)cc1F
InChIInChI=1S/C18H16F4N6O3S/c1-30-5-6-31-14-8-13(24-10-3-2-4-23-9-10)12(7-11(14)19)25-16(29)26-17-28-27-15(32-17)18(20,21)22/h2-4,7-9,24H,5-6H2,1H3,(H2,25,26,28,29)
InChIKeyAFQUHWWXXJYWTB-UHFFFAOYSA-N
XLogP4.50
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-4-(2-methoxyethoxy)-2-(pyridin-3-ylamino)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[5-fluoro-4-(2-methoxyethoxy)-2-(pyridin-3-ylamino)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 69236173) is 1-[5-fluoro-4-(2-methoxyethoxy)-2-(pyridin-3-ylamino)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[5-fluoro-4-(2-methoxyethoxy)-2-(pyridin-3-ylamino)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[5-fluoro-4-(2-methoxyethoxy)-2-(pyridin-3-ylamino)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is COCCOc1cc(Nc2cccnc2)c(NC(=O)Nc2nnc(C(F)(F)F)s2)cc1F.
What is the InChIKey of 1-[5-fluoro-4-(2-methoxyethoxy)-2-(pyridin-3-ylamino)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is AFQUHWWXXJYWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N6O3S/c1-30-5-6-31-14-8-13(24-10-3-2-4-23-9-10)12(7-11(14)19)25-16(29)26-17-28-27-15(32-17)18(20,21)22/h2-4,7-9,24H,5-6H2,1H3,(H2,25,26,28,29).
What are the key properties of 1-[5-fluoro-4-(2-methoxyethoxy)-2-(pyridin-3-ylamino)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-[5-fluoro-4-(2-methoxyethoxy)-2-(pyridin-3-ylamino)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 472.42 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-4-(2-methoxyethoxy)-2-(pyridin-3-ylamino)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 69236173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).