2-(3,3-difluoropyrrolidine-1-carbonyl)-N-(1-methylcyclopropyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carboxamide

C20H26F2N4O4S — CID 91173731

IUPAC2-(3,3-difluoropyrrolidine-1-carbonyl)-N-(1-methylcyclopropyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)C2CC(C(=O)NC3(C)CC3)C(C(=O)N3CCC(F)(F)C3)C2)nn1
InChIInChI=1S/C20H26F2N4O4S/c1-12-3-4-16(25-24-12)31(29,30)13-9-14(17(27)23-19(2)5-6-19)15(10-13)18(28)26-8-7-20(21,22)11-26/h3-4,13-15H,5-11H2,1-2H3,(H,23,27)
InChIKeyQMUUIBHABPHMBJ-UHFFFAOYSA-N
MW456.52 g/mol
LogP1.49
Rot. Bonds5

About 2-(3,3-difluoropyrrolidine-1-carbonyl)-N-(1-methylcyclopropyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carboxamide

2-(3,3-difluoropyrrolidine-1-carbonyl)-N-(1-methylcyclopropyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carboxamide (PubChem CID 91173731) has the molecular formula C20H26F2N4O4S and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidine-1-carbonyl)-N-(1-methylcyclopropyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidine-1-carbonyl)-N-(1-methylcyclopropyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carboxamide
PubChem CID91173731
Molecular FormulaC20H26F2N4O4S
Molecular Weight456.52 g/mol
Exact Mass456.16
IUPAC Name2-(3,3-difluoropyrrolidine-1-carbonyl)-N-(1-methylcyclopropyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)C2CC(C(=O)NC3(C)CC3)C(C(=O)N3CCC(F)(F)C3)C2)nn1
InChIInChI=1S/C20H26F2N4O4S/c1-12-3-4-16(25-24-12)31(29,30)13-9-14(17(27)23-19(2)5-6-19)15(10-13)18(28)26-8-7-20(21,22)11-26/h3-4,13-15H,5-11H2,1-2H3,(H,23,27)
InChIKeyQMUUIBHABPHMBJ-UHFFFAOYSA-N
XLogP1.49
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carbaldehyde
CID 91015327
(1R,2R,4R)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(2-methyl-4-pyridinyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
CID 68794644
4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)-N-(1-methylcyclopropyl)cyclopentane-1-carboxamide
CID 91452702
(1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 66918681
(1R,2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 87576182
(1-cyanocyclopropyl)carbamic acid;(3,3-difluoropyrrolidin-1-yl)-[(1R,3R)-3-pyridin-2-ylsulfonylcyclopentyl]methanone
CID 90106062
3-methyl-6-piperidin-4-ylsulfonylpyridazine;hydrochloride
CID 71638724
4-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-(piperazine-1-carbonyl)cyclopentane-1-carboxamide
CID 75299507
N-(1,4-dimethylpiperidin-4-yl)-6-methylpyridine-3-carboxamide
CID 134434500
N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3,3-difluoropyrrolidine-1-carboxamide
CID 146126199
[(1R,3R)-3-(4-bromo-2-chlorophenyl)sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 90105431
N-[7-(6-methylpyridine-3-carbonyl)-7-azaspiro[3.5]nonan-2-yl]methanesulfonamide
CID 98896529

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidine-1-carbonyl)-N-(1-methylcyclopropyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carboxamide?
The IUPAC name of 2-(3,3-difluoropyrrolidine-1-carbonyl)-N-(1-methylcyclopropyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carboxamide (CID 91173731) is 2-(3,3-difluoropyrrolidine-1-carbonyl)-N-(1-methylcyclopropyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carboxamide.
What is the SMILES notation for 2-(3,3-difluoropyrrolidine-1-carbonyl)-N-(1-methylcyclopropyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carboxamide?
The canonical SMILES for 2-(3,3-difluoropyrrolidine-1-carbonyl)-N-(1-methylcyclopropyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carboxamide is Cc1ccc(S(=O)(=O)C2CC(C(=O)NC3(C)CC3)C(C(=O)N3CCC(F)(F)C3)C2)nn1.
What is the InChIKey of 2-(3,3-difluoropyrrolidine-1-carbonyl)-N-(1-methylcyclopropyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carboxamide?
The InChIKey is QMUUIBHABPHMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4O4S/c1-12-3-4-16(25-24-12)31(29,30)13-9-14(17(27)23-19(2)5-6-19)15(10-13)18(28)26-8-7-20(21,22)11-26/h3-4,13-15H,5-11H2,1-2H3,(H,23,27).
What are the key properties of 2-(3,3-difluoropyrrolidine-1-carbonyl)-N-(1-methylcyclopropyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carboxamide?
2-(3,3-difluoropyrrolidine-1-carbonyl)-N-(1-methylcyclopropyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carboxamide has a molecular weight of 456.52 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidine-1-carbonyl)-N-(1-methylcyclopropyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carboxamide is sourced from PubChem (CID 91173731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).