N-ethyl-6-[2-[1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridine-3-sulfonamide

C22H21FN4O3S — CID 153325690

IUPACN-ethyl-6-[2-[1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridine-3-sulfonamide
SMILESCCNS(=O)(=O)c1ccc(C#Cc2nn(-c3ccc(F)cc3)c3c2COC(C)C3)nc1
InChIInChI=1S/C22H21FN4O3S/c1-3-25-31(28,29)19-10-6-17(24-13-19)7-11-21-20-14-30-15(2)12-22(20)27(26-21)18-8-4-16(23)5-9-18/h4-6,8-10,13,15,25H,3,12,14H2,1-2H3
InChIKeyXFYWRAOONBHTKE-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.57
Rot. Bonds4

About N-ethyl-6-[2-[1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridine-3-sulfonamide

N-ethyl-6-[2-[1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridine-3-sulfonamide (PubChem CID 153325690) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is N-ethyl-6-[2-[1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-ethyl-6-[2-[1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridine-3-sulfonamide
PubChem CID153325690
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC NameN-ethyl-6-[2-[1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridine-3-sulfonamide
SMILESCCNS(=O)(=O)c1ccc(C#Cc2nn(-c3ccc(F)cc3)c3c2COC(C)C3)nc1
InChIInChI=1S/C22H21FN4O3S/c1-3-25-31(28,29)19-10-6-17(24-13-19)7-11-21-20-14-30-15(2)12-22(20)27(26-21)18-8-4-16(23)5-9-18/h4-6,8-10,13,15,25H,3,12,14H2,1-2H3
InChIKeyXFYWRAOONBHTKE-UHFFFAOYSA-N
XLogP2.57
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[(6S)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]-N-methylpyridine-3-sulfonamide
CID 150704406
4-[(6S)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]benzenesulfonamide
CID 142592346
5-[2-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridin-2-amine
CID 151344776
N-ethyl-4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 46831696
(6S)-1-(3-chloro-4-fluorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
CID 142592470
6-cyano-N-[(4-ethylcyclohexyl)methyl]pyridine-3-sulfonamide
CID 115602773
N-ethyl-4-[(2S)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 32626765
N-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide
CID 55849652
[1-(4-fluorophenyl)-4,6-dihydrofuro[3,4-d]pyrazol-3-yl]methanamine
CID 83862222
4-fluoro-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 97180789
N-ethyl-6-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]pyridine-3-sulfonamide
CID 95763447
6-cyano-N-propylpyridine-3-sulfonamide
CID 115602408

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-[2-[1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridine-3-sulfonamide?
The IUPAC name of N-ethyl-6-[2-[1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridine-3-sulfonamide (CID 153325690) is N-ethyl-6-[2-[1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-ethyl-6-[2-[1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridine-3-sulfonamide?
The canonical SMILES for N-ethyl-6-[2-[1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridine-3-sulfonamide is CCNS(=O)(=O)c1ccc(C#Cc2nn(-c3ccc(F)cc3)c3c2COC(C)C3)nc1.
What is the InChIKey of N-ethyl-6-[2-[1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridine-3-sulfonamide?
The InChIKey is XFYWRAOONBHTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-3-25-31(28,29)19-10-6-17(24-13-19)7-11-21-20-14-30-15(2)12-22(20)27(26-21)18-8-4-16(23)5-9-18/h4-6,8-10,13,15,25H,3,12,14H2,1-2H3.
What are the key properties of N-ethyl-6-[2-[1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridine-3-sulfonamide?
N-ethyl-6-[2-[1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridine-3-sulfonamide has a molecular weight of 440.50 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-[2-[1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridine-3-sulfonamide is sourced from PubChem (CID 153325690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).