2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carbaldehyde

C16H19F2N3O4S — CID 91015327

IUPAC2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carbaldehyde
SMILESCc1ccc(S(=O)(=O)C2CC(C=O)C(C(=O)N3CCC(F)(F)C3)C2)nn1
InChIInChI=1S/C16H19F2N3O4S/c1-10-2-3-14(20-19-10)26(24,25)12-6-11(8-22)13(7-12)15(23)21-5-4-16(17,18)9-21/h2-3,8,11-13H,4-7,9H2,1H3
InChIKeyAVEGIBHKCKDYSV-UHFFFAOYSA-N
MW387.41 g/mol
LogP1.02
Rot. Bonds4

About 2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carbaldehyde

2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carbaldehyde (PubChem CID 91015327) has the molecular formula C16H19F2N3O4S and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carbaldehyde.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carbaldehyde
PubChem CID91015327
Molecular FormulaC16H19F2N3O4S
Molecular Weight387.41 g/mol
Exact Mass387.11
IUPAC Name2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carbaldehyde
SMILESCc1ccc(S(=O)(=O)C2CC(C=O)C(C(=O)N3CCC(F)(F)C3)C2)nn1
InChIInChI=1S/C16H19F2N3O4S/c1-10-2-3-14(20-19-10)26(24,25)12-6-11(8-22)13(7-12)15(23)21-5-4-16(17,18)9-21/h2-3,8,11-13H,4-7,9H2,1H3
InChIKeyAVEGIBHKCKDYSV-UHFFFAOYSA-N
XLogP1.02
TPSA97.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(3,3-difluoropyrrolidine-1-carbonyl)-N-(1-methylcyclopropyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carboxamide
CID 91173731
(1R,2R,4R)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(2-methyl-4-pyridinyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
CID 68794644
(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-bromocyclohex-3-en-1-yl)-(3,3-difluoropyrrolidin-1-yl)methanone
CID 129104833
[(1R,3R)-3-(4-bromo-2-chlorophenyl)sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 90105431
(3,3-difluoropyrrolidin-1-yl)-[(4S,5R)-5-pyridin-4-yl-4,5-dihydro-1,3-oxazol-4-yl]methanone
CID 68956661
(4,4-difluoropiperidin-1-yl)-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone
CID 155975803
(3R)-3-(hydroxymethyl)-1-(6-methylpyridazin-3-yl)sulfonylpyrrolidin-3-ol
CID 134378722
1-[4-[3-chloro-4-[(1S,3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentyl]sulfonylphenyl]piperazin-1-yl]ethanone
CID 90106565

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carbaldehyde?
The IUPAC name of 2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carbaldehyde (CID 91015327) is 2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carbaldehyde.
What is the SMILES notation for 2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carbaldehyde?
The canonical SMILES for 2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carbaldehyde is Cc1ccc(S(=O)(=O)C2CC(C=O)C(C(=O)N3CCC(F)(F)C3)C2)nn1.
What is the InChIKey of 2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carbaldehyde?
The InChIKey is AVEGIBHKCKDYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O4S/c1-10-2-3-14(20-19-10)26(24,25)12-6-11(8-22)13(7-12)15(23)21-5-4-16(17,18)9-21/h2-3,8,11-13H,4-7,9H2,1H3.
What are the key properties of 2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carbaldehyde?
2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carbaldehyde has a molecular weight of 387.41 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carbaldehyde is sourced from PubChem (CID 91015327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).