1-[(2S)-2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

C19H21FN8O2 — CID 118640606

IUPAC1-[(2S)-2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(C[C@@H](F)CCc2ccc(NC(=O)Cc3ccccn3)nn2)nn1
InChIInChI=1S/C19H21FN8O2/c1-21-19(30)16-12-28(27-25-16)11-13(20)5-6-14-7-8-17(26-24-14)23-18(29)10-15-4-2-3-9-22-15/h2-4,7-9,12-13H,5-6,10-11H2,1H3,(H,21,30)(H,23,26,29)/t13-/m0/s1
InChIKeyMHMYJCLXCVERJZ-ZDUSSCGKSA-N
MW412.43 g/mol
LogP0.97
Rot. Bonds9

About 1-[(2S)-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 (PubChem CID 118640606) has the molecular formula C19H21FN8O2 and a molecular weight of 412.43 g/mol. Its IUPAC name is 1-[(2S)-2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
PubChem CID118640606
Molecular FormulaC19H21FN8O2
Molecular Weight412.43 g/mol
Exact Mass412.18
IUPAC Name1-[(2S)-2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(C[C@@H](F)CCc2ccc(NC(=O)Cc3ccccn3)nn2)nn1
InChIInChI=1S/C19H21FN8O2/c1-21-19(30)16-12-28(27-25-16)11-13(20)5-6-14-7-8-17(26-24-14)23-18(29)10-15-4-2-3-9-22-15/h2-4,7-9,12-13H,5-6,10-11H2,1H3,(H,21,30)(H,23,26,29)/t13-/m0/s1
InChIKeyMHMYJCLXCVERJZ-ZDUSSCGKSA-N
XLogP0.97
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(2S)-2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methyl-N-(1-pyridin-4-ylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53328248
6-ethyl-N-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53328636
6-methyl-N-(1-phenylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53330913
6-methyl-N-(1-pyridin-2-ylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53330916
US10040798, Example 6
CID 122196171
US10040798, Example 16
CID 122196175
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
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-[(2S)-2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(2S)-2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (CID 118640606) is 1-[(2S)-2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(2S)-2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(2S)-2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(C[C@@H](F)CCc2ccc(NC(=O)Cc3ccccn3)nn2)nn1.
What is the InChIKey of 1-[(2S)-2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is MHMYJCLXCVERJZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21FN8O2/c1-21-19(30)16-12-28(27-25-16)11-13(20)5-6-14-7-8-17(26-24-14)23-18(29)10-15-4-2-3-9-22-15/h2-4,7-9,12-13H,5-6,10-11H2,1H3,(H,21,30)(H,23,26,29)/t13-/m0/s1.
What are the key properties of 1-[(2S)-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 has a molecular weight of 412.43 g/mol, XLogP of 0.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118640606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).