3-fluoro-N-[(5-methylpyrazolo[1,5-b]pyridazin-3-yl)methyl]-4-(trifluoromethoxy)benzamide

C16H12F4N4O2 — CID 139532930

IUPAC3-fluoro-N-[(5-methylpyrazolo[1,5-b]pyridazin-3-yl)methyl]-4-(trifluoromethoxy)benzamide
SMILESCc1cnn2ncc(CNC(=O)c3ccc(OC(F)(F)F)c(F)c3)c2c1
InChIInChI=1S/C16H12F4N4O2/c1-9-4-13-11(8-23-24(13)22-6-9)7-21-15(25)10-2-3-14(12(17)5-10)26-16(18,19)20/h2-6,8H,7H2,1H3,(H,21,25)
InChIKeySKWJVTSIWICAFJ-UHFFFAOYSA-N
MW368.29 g/mol
LogP3.01
Rot. Bonds4

About 3-fluoro-N-[(5-methylpyrazolo[1,5-b]pyridazin-3-yl)methyl]-4-(trifluoromethoxy)benzamide

3-fluoro-N-[(5-methylpyrazolo[1,5-b]pyridazin-3-yl)methyl]-4-(trifluoromethoxy)benzamide (PubChem CID 139532930) has the molecular formula C16H12F4N4O2 and a molecular weight of 368.29 g/mol. Its IUPAC name is 3-fluoro-N-[(5-methylpyrazolo[1,5-b]pyridazin-3-yl)methyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(5-methylpyrazolo[1,5-b]pyridazin-3-yl)methyl]-4-(trifluoromethoxy)benzamide
PubChem CID139532930
Molecular FormulaC16H12F4N4O2
Molecular Weight368.29 g/mol
Exact Mass368.09
IUPAC Name3-fluoro-N-[(5-methylpyrazolo[1,5-b]pyridazin-3-yl)methyl]-4-(trifluoromethoxy)benzamide
SMILESCc1cnn2ncc(CNC(=O)c3ccc(OC(F)(F)F)c(F)c3)c2c1
InChIInChI=1S/C16H12F4N4O2/c1-9-4-13-11(8-23-24(13)22-6-9)7-21-15(25)10-2-3-14(12(17)5-10)26-16(18,19)20/h2-6,8H,7H2,1H3,(H,21,25)
InChIKeySKWJVTSIWICAFJ-UHFFFAOYSA-N
XLogP3.01
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-(4-ethoxybenzamido)ethyl)-1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 11857040
1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(4-methoxybenzoyl)piperazine
CID 16191587
N-(2-{[(4-Ethoxyphenyl)carbonyl]amino}ethyl)-1-pyridin-4-yl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46884952
N-ethyl-5-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 91914434
2,5-dimethyl-N-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 132054581
2,5-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 132054604
N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-4-(trifluoromethoxy)benzamide
CID 71790760
N-{[1-cyclopentyl-5-(pyridin-4-yl)-1H-pyrazol-3-yl]methyl}-4-(trifluoromethoxy)benzamide
CID 71797590
N-((1-methyl-5-(pyridin-2-yl)-1H-pyrazol-3-yl)methyl)-4-(trifluoromethoxy)benzamide
CID 71797649
N-{2-[3-(pyridin-4-yl)-1H-pyrazol-1-yl]ethyl}-4-(trifluoromethoxy)benzamide
CID 71807859
4-isopropoxy-N-(2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)benzamide
CID 71808023
N-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)methyl]-4-(trifluoromethoxy)benzamide
CID 71808341

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(5-methylpyrazolo[1,5-b]pyridazin-3-yl)methyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of 3-fluoro-N-[(5-methylpyrazolo[1,5-b]pyridazin-3-yl)methyl]-4-(trifluoromethoxy)benzamide (CID 139532930) is 3-fluoro-N-[(5-methylpyrazolo[1,5-b]pyridazin-3-yl)methyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-fluoro-N-[(5-methylpyrazolo[1,5-b]pyridazin-3-yl)methyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-fluoro-N-[(5-methylpyrazolo[1,5-b]pyridazin-3-yl)methyl]-4-(trifluoromethoxy)benzamide is Cc1cnn2ncc(CNC(=O)c3ccc(OC(F)(F)F)c(F)c3)c2c1.
What is the InChIKey of 3-fluoro-N-[(5-methylpyrazolo[1,5-b]pyridazin-3-yl)methyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is SKWJVTSIWICAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N4O2/c1-9-4-13-11(8-23-24(13)22-6-9)7-21-15(25)10-2-3-14(12(17)5-10)26-16(18,19)20/h2-6,8H,7H2,1H3,(H,21,25).
What are the key properties of 3-fluoro-N-[(5-methylpyrazolo[1,5-b]pyridazin-3-yl)methyl]-4-(trifluoromethoxy)benzamide?
3-fluoro-N-[(5-methylpyrazolo[1,5-b]pyridazin-3-yl)methyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 368.29 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(5-methylpyrazolo[1,5-b]pyridazin-3-yl)methyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 139532930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).