N-(2-cyanoethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide

C27H26F2N4O2S — CID 67198935

IUPACN-(2-cyanoethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide
SMILESC[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CCC#N)S(=O)(=O)c1ccccc1F)CC2
InChIInChI=1S/C27H26F2N4O2S/c1-18-23-16-31-33(22-11-9-21(28)10-12-22)25(23)15-19-7-8-20(27(18)19)17-32(14-4-13-30)36(34,35)26-6-3-2-5-24(26)29/h2-3,5-6,9-12,15-16,18,20,31H,4,7-8,14,17H2,1H3/t18-,20+/m0/s1
InChIKeyUWFNWIMYZJLWAZ-AZUAARDMSA-N
MW508.59 g/mol
LogP5.02
Rot. Bonds7

About N-(2-cyanoethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide

N-(2-cyanoethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide (PubChem CID 67198935) has the molecular formula C27H26F2N4O2S and a molecular weight of 508.59 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide
PubChem CID67198935
Molecular FormulaC27H26F2N4O2S
Molecular Weight508.59 g/mol
Exact Mass508.17
IUPAC NameN-(2-cyanoethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide
SMILESC[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CCC#N)S(=O)(=O)c1ccccc1F)CC2
InChIInChI=1S/C27H26F2N4O2S/c1-18-23-16-31-33(22-11-9-21(28)10-12-22)25(23)15-19-7-8-20(27(18)19)17-32(14-4-13-30)36(34,35)26-6-3-2-5-24(26)29/h2-3,5-6,9-12,15-16,18,20,31H,4,7-8,14,17H2,1H3/t18-,20+/m0/s1
InChIKeyUWFNWIMYZJLWAZ-AZUAARDMSA-N
XLogP5.02
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide (CID 67198935) is N-(2-cyanoethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide is C[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CCC#N)S(=O)(=O)c1ccccc1F)CC2.
What is the InChIKey of N-(2-cyanoethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide?
The InChIKey is UWFNWIMYZJLWAZ-AZUAARDMSA-N. The full InChI is InChI=1S/C27H26F2N4O2S/c1-18-23-16-31-33(22-11-9-21(28)10-12-22)25(23)15-19-7-8-20(27(18)19)17-32(14-4-13-30)36(34,35)26-6-3-2-5-24(26)29/h2-3,5-6,9-12,15-16,18,20,31H,4,7-8,14,17H2,1H3/t18-,20+/m0/s1.
What are the key properties of N-(2-cyanoethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide?
N-(2-cyanoethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide has a molecular weight of 508.59 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 67198935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).