N-butyl-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;6-methylpyridine-3-carbonitrile

C25H33F3N6O2 — CID 171492726

IUPACN-butyl-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;6-methylpyridine-3-carbonitrile
SMILESCCCCN(CCC)C(=O)CCNC1CCc2c1n[nH]c(=O)c2C(F)(F)F.Cc1ccc(C#N)cn1
InChIInChI=1S/C18H27F3N4O2.C7H6N2/c1-3-5-11-25(10-4-2)14(26)8-9-22-13-7-6-12-15(18(19,20)21)17(27)24-23-16(12)13;1-6-2-3-7(4-8)5-9-6/h13,22H,3-11H2,1-2H3,(H,24,27);2-3,5H,1H3
InChIKeyPGWJJTHZKBTRDL-UHFFFAOYSA-N
MW506.57 g/mol
LogP4.06
Rot. Bonds9

About N-butyl-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;6-methylpyridine-3-carbonitrile

N-butyl-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;6-methylpyridine-3-carbonitrile (PubChem CID 171492726) has the molecular formula C25H33F3N6O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is N-butyl-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound NameN-butyl-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;6-methylpyridine-3-carbonitrile
PubChem CID171492726
Molecular FormulaC25H33F3N6O2
Molecular Weight506.57 g/mol
Exact Mass506.26
IUPAC NameN-butyl-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;6-methylpyridine-3-carbonitrile
SMILESCCCCN(CCC)C(=O)CCNC1CCc2c1n[nH]c(=O)c2C(F)(F)F.Cc1ccc(C#N)cn1
InChIInChI=1S/C18H27F3N4O2.C7H6N2/c1-3-5-11-25(10-4-2)14(26)8-9-22-13-7-6-12-15(18(19,20)21)17(27)24-23-16(12)13;1-6-2-3-7(4-8)5-9-6/h13,22H,3-11H2,1-2H3,(H,24,27);2-3,5H,1H3
InChIKeyPGWJJTHZKBTRDL-UHFFFAOYSA-N
XLogP4.06
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-butyl-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;6-methylpyridine-3-carbonitrile 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

1-(6-Oxo-1,6-dihydropyridazin-4-YL)-N-[(pyridin-3-YL)methyl]pyrrolidine-3-carboxamide
CID 91909552
Sdccgsbi-0114488.P001
CID 29149728
N-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]acetamide
CID 50978486
N-(2-fluoroethyl)-6-oxo-3-pyridin-4-yl-1H-pyridazine-5-carboxamide
CID 59017982
N-[1-(4-fluorophenyl)ethyl]-6-oxo-3-pyridin-4-yl-1H-pyridazine-5-carboxamide
CID 59018073
2-(6-Fluorocyclohexa-2,4-dien-1-yl)-5-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 68268356
7-oxo-6-propan-2-yl-5-[6-(trifluoromethyl)pyridin-3-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454582
4-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)pyridin-3-yl]methyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
CID 138471941
4-[(2R)-2-methyl-4-[(1S)-1-[2-(2,2,2-trifluoroethyl)pyridin-3-yl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
CID 138483623
4-[(2R)-4-[(1S)-1-(2-ethylpyridin-3-yl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
CID 138483626
4-[(2R)-4-[1-(2-ethylpyridin-3-yl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
CID 138483903
4-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-[2-(5-methylhexyl)pyridin-3-yl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
CID 138483904

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;6-methylpyridine-3-carbonitrile?
The IUPAC name of N-butyl-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;6-methylpyridine-3-carbonitrile (CID 171492726) is N-butyl-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;6-methylpyridine-3-carbonitrile.
What is the SMILES notation for N-butyl-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;6-methylpyridine-3-carbonitrile?
The canonical SMILES for N-butyl-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;6-methylpyridine-3-carbonitrile is CCCCN(CCC)C(=O)CCNC1CCc2c1n[nH]c(=O)c2C(F)(F)F.Cc1ccc(C#N)cn1.
What is the InChIKey of N-butyl-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;6-methylpyridine-3-carbonitrile?
The InChIKey is PGWJJTHZKBTRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2.C7H6N2/c1-3-5-11-25(10-4-2)14(26)8-9-22-13-7-6-12-15(18(19,20)21)17(27)24-23-16(12)13;1-6-2-3-7(4-8)5-9-6/h13,22H,3-11H2,1-2H3,(H,24,27);2-3,5H,1H3.
What are the key properties of N-butyl-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;6-methylpyridine-3-carbonitrile?
N-butyl-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;6-methylpyridine-3-carbonitrile has a molecular weight of 506.57 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 171492726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).