N-butyl-4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide

C21H28F4N4O2 — CID 171492757

IUPACN-butyl-4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide
SMILESCCCCN(CCC)C(=O)C1=C(F)CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1
InChIInChI=1S/C21H28F4N4O2/c1-3-5-10-28(9-4-2)20(31)14-12-29(11-8-15(14)22)16-7-6-13-17(21(23,24)25)19(30)27-26-18(13)16/h16H,3-12H2,1-2H3,(H,27,30)
InChIKeyJWYUATHLGNDCMR-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.74
Rot. Bonds7

About N-butyl-4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide

N-butyl-4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide (PubChem CID 171492757) has the molecular formula C21H28F4N4O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is N-butyl-4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide.

Molecular Properties

Compound NameN-butyl-4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide
PubChem CID171492757
Molecular FormulaC21H28F4N4O2
Molecular Weight444.47 g/mol
Exact Mass444.21
IUPAC NameN-butyl-4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide
SMILESCCCCN(CCC)C(=O)C1=C(F)CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1
InChIInChI=1S/C21H28F4N4O2/c1-3-5-10-28(9-4-2)20(31)14-12-29(11-8-15(14)22)16-7-6-13-17(21(23,24)25)19(30)27-26-18(13)16/h16H,3-12H2,1-2H3,(H,27,30)
InChIKeyJWYUATHLGNDCMR-UHFFFAOYSA-N
XLogP3.74
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-butyl-4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide with MolForge

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Related Compounds

Ethane;7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492768
7-[[3-[4-(Cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-methylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492854
3-[[4-(2-fluoropropan-2-yl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-methylamino]-N-pentyl-N-propylpropanamide
CID 171492873
3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-pentyl-N-propylpropanamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492894
N-butyl-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;1-cyclopropylethanone
CID 171492977
7-[3-[4-(Cyclopropanecarbonyl)piperazine-1-carbonyl]-3-fluoroazetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492998
N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide
CID 171493050
butane;N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]butanamide
CID 171493205
3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-propyl-N-[5-[(2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]pentyl]propanamide
CID 171493244
7-[[3-[4-(Cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493273
7-[3-[4-(Cyclopropanecarbonyl)piperazine-1-carbonyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493348
1-cyclopropylethanone;3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
CID 171493537

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide?
The IUPAC name of N-butyl-4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide (CID 171492757) is N-butyl-4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide.
What is the SMILES notation for N-butyl-4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide?
The canonical SMILES for N-butyl-4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide is CCCCN(CCC)C(=O)C1=C(F)CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.
What is the InChIKey of N-butyl-4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide?
The InChIKey is JWYUATHLGNDCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F4N4O2/c1-3-5-10-28(9-4-2)20(31)14-12-29(11-8-15(14)22)16-7-6-13-17(21(23,24)25)19(30)27-26-18(13)16/h16H,3-12H2,1-2H3,(H,27,30).
What are the key properties of N-butyl-4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide?
N-butyl-4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide has a molecular weight of 444.47 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide is sourced from PubChem (CID 171492757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).