1-[2-fluoro-4-[6-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

C20H20F4N8O2 — CID 118626791

IUPAC1-[2-fluoro-4-[6-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(C(F)(F)F)ccn3)nn2)nn1
InChIInChI=1S/C20H20F4N8O2/c1-25-19(34)16-11-32(31-29-16)10-13(21)2-3-14-4-5-17(30-28-14)27-18(33)9-15-8-12(6-7-26-15)20(22,23)24/h4-8,11,13H,2-3,9-10H2,1H3,(H,25,34)(H,27,30,33)
InChIKeyIYSACTQVCXVSMV-UHFFFAOYSA-N
MW480.43 g/mol
LogP1.99
Rot. Bonds9

About 1-[2-fluoro-4-[6-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

1-[2-fluoro-4-[6-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 118626791) has the molecular formula C20H20F4N8O2 and a molecular weight of 480.43 g/mol. Its IUPAC name is 1-[2-fluoro-4-[6-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-fluoro-4-[6-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
PubChem CID118626791
Molecular FormulaC20H20F4N8O2
Molecular Weight480.43 g/mol
Exact Mass480.16
IUPAC Name1-[2-fluoro-4-[6-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(C(F)(F)F)ccn3)nn2)nn1
InChIInChI=1S/C20H20F4N8O2/c1-25-19(34)16-11-32(31-29-16)10-13(21)2-3-14-4-5-17(30-28-14)27-18(33)9-15-8-12(6-7-26-15)20(22,23)24/h4-8,11,13H,2-3,9-10H2,1H3,(H,25,34)(H,27,30,33)
InChIKeyIYSACTQVCXVSMV-UHFFFAOYSA-N
XLogP1.99
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1S,2S)-2-{[3-Ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino}cyclopentyl]-3-(2H-1,2,3-triazol-2-yl)pyridine-2-carboxamide
CID 118308154
6-cyclopropyl-N-[3-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 58548263
6-cyclopropyl-N-[3-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 58548296
6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 84973159
N-[(1S,2S)-2-Methyl-2-{[5-(trifluoromethyl)pyrazin-2-yl]amino}cyclopentyl]-3-(2H-1,2,3-triazol-2-yl)pyridine-2-carboxamide
CID 118308152
6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 162639718
Roche-Dataset for PDE10A, Compound 603
CID 165368475
6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]pyridine-2-carboxamide
CID 165415066
6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyridine-2-carboxamide
CID 165415070
4-(azetidine-1-carbonyl)-1-methyl-N-[1-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]pyrazole-5-carboxamide
CID 165415136
6-cyclopropyl-N-[2-(2,2-difluoroethyl)pyrazol-3-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 165415141
6-cyclopropyl-N-[1-(2-fluoroethyl)pyrazol-3-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 165415173

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[6-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2-fluoro-4-[6-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (CID 118626791) is 1-[2-fluoro-4-[6-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-fluoro-4-[6-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-fluoro-4-[6-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(C(F)(F)F)ccn3)nn2)nn1.
What is the InChIKey of 1-[2-fluoro-4-[6-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is IYSACTQVCXVSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N8O2/c1-25-19(34)16-11-32(31-29-16)10-13(21)2-3-14-4-5-17(30-28-14)27-18(33)9-15-8-12(6-7-26-15)20(22,23)24/h4-8,11,13H,2-3,9-10H2,1H3,(H,25,34)(H,27,30,33).
What are the key properties of 1-[2-fluoro-4-[6-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
1-[2-fluoro-4-[6-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 480.43 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[6-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118626791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).