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

C45H36F8N8O2 — CID 158360755

IUPAC1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-1-methyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]urea;methane;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine
SMILESC.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
InChIInChI=1S/C22H16F4N4O.C15H12F3N3.C7H4FNO.CH4/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;1H4
InChIKeyGTLBXVBVWUIMLK-UHFFFAOYSA-N
MW872.82 g/mol
LogP12.32
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;methane;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;methane;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine (PubChem CID 158360755) has the molecular formula C45H36F8N8O2 and a molecular weight of 872.82 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;methane;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;methane;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine
PubChem CID158360755
Molecular FormulaC45H36F8N8O2
Molecular Weight872.82 g/mol
Exact Mass872.28
IUPAC Name1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-1-methyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]urea;methane;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine
SMILESC.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
InChIInChI=1S/C22H16F4N4O.C15H12F3N3.C7H4FNO.CH4/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;1H4
InChIKeyGTLBXVBVWUIMLK-UHFFFAOYSA-N
XLogP12.32
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.82
LogP ≤ 512.32
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;methane;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;methane;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine (CID 158360755) is 1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-1-methyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]urea;methane;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;methane;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;methane;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine is C.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;methane;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine?
The InChIKey is GTLBXVBVWUIMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O.C15H12F3N3.C7H4FNO.CH4/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;1H4.
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;methane;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;methane;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine has a molecular weight of 872.82 g/mol, XLogP of 12.32, 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;methane;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine is sourced from PubChem (CID 158360755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).