1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-1-methyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]urea;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine

C44H32F8N8O2 — CID 160792706

IUPAC1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-1-methyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]urea;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine
SMILESCN(C(=O)Nc1ccc(F)cc1)c1ccn2ncc(-c3ccc(C(F)(F)F)cc3)c2c1.CNc1ccn2ncc(-c3ccc(C(F)(F)F)cc3)c2c1.O=C=Nc1ccc(F)cc1
InChIInChI=1S/C22H16F4N4O.C15H12F3N3.C7H4FNO/c1-29(21(31)28-17-8-6-16(23)7-9-17)18-10-11-30-20(12-18)19(13-27-30)14-2-4-15(5-3-14)22(24,25)26;1-19-12-6-7-21-14(8-12)13(9-20-21)10-2-4-11(5-3-10)15(16,17)18;8-6-1-3-7(4-2-6)9-5-10/h2-13H,1H3,(H,28,31);2-9,19H,1H3;1-4H
InChIKeySCALXSHRONJSDK-UHFFFAOYSA-N
MW856.78 g/mol
LogP11.68
Rot. Bonds6

About 1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-1-methyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]urea;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine

1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-1-methyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]urea;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine (PubChem CID 160792706) has the molecular formula C44H32F8N8O2 and a molecular weight of 856.78 g/mol. Its IUPAC name is 1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-1-methyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]urea;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine.

Molecular Properties

Compound Name1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-1-methyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]urea;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine
PubChem CID160792706
Molecular FormulaC44H32F8N8O2
Molecular Weight856.78 g/mol
Exact Mass856.25
IUPAC Name1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-1-methyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]urea;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine
SMILESCN(C(=O)Nc1ccc(F)cc1)c1ccn2ncc(-c3ccc(C(F)(F)F)cc3)c2c1.CNc1ccn2ncc(-c3ccc(C(F)(F)F)cc3)c2c1.O=C=Nc1ccc(F)cc1
InChIInChI=1S/C22H16F4N4O.C15H12F3N3.C7H4FNO/c1-29(21(31)28-17-8-6-16(23)7-9-17)18-10-11-30-20(12-18)19(13-27-30)14-2-4-15(5-3-14)22(24,25)26;1-19-12-6-7-21-14(8-12)13(9-20-21)10-2-4-11(5-3-10)15(16,17)18;8-6-1-3-7(4-2-6)9-5-10/h2-13H,1H3,(H,28,31);2-9,19H,1H3;1-4H
InChIKeySCALXSHRONJSDK-UHFFFAOYSA-N
XLogP11.68
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.78
LogP ≤ 511.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-1-methyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]urea;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine?
The IUPAC name of 1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-1-methyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]urea;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine (CID 160792706) is 1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-1-methyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]urea;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine.
What is the SMILES notation for 1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-1-methyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]urea;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine?
The canonical SMILES for 1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-1-methyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]urea;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine is CN(C(=O)Nc1ccc(F)cc1)c1ccn2ncc(-c3ccc(C(F)(F)F)cc3)c2c1.CNc1ccn2ncc(-c3ccc(C(F)(F)F)cc3)c2c1.O=C=Nc1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-1-methyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]urea;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine?
The InChIKey is SCALXSHRONJSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O.C15H12F3N3.C7H4FNO/c1-29(21(31)28-17-8-6-16(23)7-9-17)18-10-11-30-20(12-18)19(13-27-30)14-2-4-15(5-3-14)22(24,25)26;1-19-12-6-7-21-14(8-12)13(9-20-21)10-2-4-11(5-3-10)15(16,17)18;8-6-1-3-7(4-2-6)9-5-10/h2-13H,1H3,(H,28,31);2-9,19H,1H3;1-4H.
What are the key properties of 1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-1-methyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]urea;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine?
1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-1-methyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]urea;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine has a molecular weight of 856.78 g/mol, XLogP of 11.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-1-methyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]urea;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine is sourced from PubChem (CID 160792706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).