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

C21H21F4N7O2 — CID 148990259

IUPAC1-[2-fluoro-4-[6-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2ccc(CC(=O)Cc3cc(C(F)(F)F)ccn3)nn2)nn1
InChIInChI=1S/C21H21F4N7O2/c1-26-20(34)19-12-32(31-30-19)11-14(22)2-3-15-4-5-16(29-28-15)9-18(33)10-17-8-13(6-7-27-17)21(23,24)25/h4-8,12,14H,2-3,9-11H2,1H3,(H,26,34)
InChIKeyPXOIZFKMKMMNQN-UHFFFAOYSA-N
MW479.44 g/mol
LogP2.17
Rot. Bonds10

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

1-[2-fluoro-4-[6-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 148990259) has the molecular formula C21H21F4N7O2 and a molecular weight of 479.44 g/mol. Its IUPAC name is 1-[2-fluoro-4-[6-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-fluoro-4-[6-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
PubChem CID148990259
Molecular FormulaC21H21F4N7O2
Molecular Weight479.44 g/mol
Exact Mass479.17
IUPAC Name1-[2-fluoro-4-[6-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2ccc(CC(=O)Cc3cc(C(F)(F)F)ccn3)nn2)nn1
InChIInChI=1S/C21H21F4N7O2/c1-26-20(34)19-12-32(31-30-19)11-14(22)2-3-15-4-5-16(29-28-15)9-18(33)10-17-8-13(6-7-27-17)21(23,24)25/h4-8,12,14H,2-3,9-11H2,1H3,(H,26,34)
InChIKeyPXOIZFKMKMMNQN-UHFFFAOYSA-N
XLogP2.17
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(6-aminopyridazin-3-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118627415
5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 118640468
1-[(5Z,7E)-5,8-diamino-2-fluoro-8-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]octa-5,7-dienyl]-N-methyltriazole-4-carboxamide
CID 144992710
1-[(2S)-2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 162701159
methyl 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate
CID 118640404
1-[(2R)-4-[6-[[2-[4-(cyclopropylmethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
CID 118653243
1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
CID 118626796
1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 158710662
1-[4-[amino-[(E)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]amino]-3-fluorobutyl]-N-methyltriazole-4-carboxamide
CID 146527789
1-[2-fluoro-4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118640594
1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[(2R)-2-fluoro-4-[6-[2-oxo-3-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[(2R)-2-fluoro-4-[6-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[(2S)-2-fluoro-4-[6-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[(2R)-2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[(2S)-2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[2-oxo-3-[4-(1,1,1-trifluoropropan-2-yl)-2-pyridinyl]propyl]pyridazin-3-yl]butyl]triazole-4-carboxamide
CID 160718431
1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646559

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[6-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2-fluoro-4-[6-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (CID 148990259) is 1-[2-fluoro-4-[6-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-fluoro-4-[6-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-fluoro-4-[6-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CC(F)CCc2ccc(CC(=O)Cc3cc(C(F)(F)F)ccn3)nn2)nn1.
What is the InChIKey of 1-[2-fluoro-4-[6-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is PXOIZFKMKMMNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N7O2/c1-26-20(34)19-12-32(31-30-19)11-14(22)2-3-15-4-5-16(29-28-15)9-18(33)10-17-8-13(6-7-27-17)21(23,24)25/h4-8,12,14H,2-3,9-11H2,1H3,(H,26,34).
What are the key properties of 1-[2-fluoro-4-[6-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
1-[2-fluoro-4-[6-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 479.44 g/mol, XLogP of 2.17, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[6-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 148990259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).