2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzamide

C29H30F4N4O4S — CID 58242834

IUPAC2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzamide
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CC(O)C(F)(F)F)S(=O)(=O)Cc1ccccc1C(N)=O
InChIInChI=1S/C29H30F4N4O4S/c1-28-13-19-14-35-37(23-10-8-22(30)9-11-23)25(19)12-20(28)6-7-21(28)15-36(16-26(38)29(31,32)33)42(40,41)17-18-4-2-3-5-24(18)27(34)39/h2-5,8-12,14,21,26,38H,6-7,13,15-17H2,1H3,(H2,34,39)/t21-,26?,28+/m1/s1
InChIKeyQTLOXABFKUIOQW-PURKZLIMSA-N
MW606.64 g/mol
LogP4.22
Rot. Bonds9

About 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzamide

2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzamide (PubChem CID 58242834) has the molecular formula C29H30F4N4O4S and a molecular weight of 606.64 g/mol. Its IUPAC name is 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzamide.

Molecular Properties

Compound Name2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzamide
PubChem CID58242834
Molecular FormulaC29H30F4N4O4S
Molecular Weight606.64 g/mol
Exact Mass606.19
IUPAC Name2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzamide
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CC(O)C(F)(F)F)S(=O)(=O)Cc1ccccc1C(N)=O
InChIInChI=1S/C29H30F4N4O4S/c1-28-13-19-14-35-37(23-10-8-22(30)9-11-23)25(19)12-20(28)6-7-21(28)15-36(16-26(38)29(31,32)33)42(40,41)17-18-4-2-3-5-24(18)27(34)39/h2-5,8-12,14,21,26,38H,6-7,13,15-17H2,1H3,(H2,34,39)/t21-,26?,28+/m1/s1
InChIKeyQTLOXABFKUIOQW-PURKZLIMSA-N
XLogP4.22
TPSA118.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.64
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzamide?
The IUPAC name of 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzamide (CID 58242834) is 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzamide.
What is the SMILES notation for 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzamide?
The canonical SMILES for 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzamide is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CC(O)C(F)(F)F)S(=O)(=O)Cc1ccccc1C(N)=O.
What is the InChIKey of 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzamide?
The InChIKey is QTLOXABFKUIOQW-PURKZLIMSA-N. The full InChI is InChI=1S/C29H30F4N4O4S/c1-28-13-19-14-35-37(23-10-8-22(30)9-11-23)25(19)12-20(28)6-7-21(28)15-36(16-26(38)29(31,32)33)42(40,41)17-18-4-2-3-5-24(18)27(34)39/h2-5,8-12,14,21,26,38H,6-7,13,15-17H2,1H3,(H2,34,39)/t21-,26?,28+/m1/s1.
What are the key properties of 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzamide?
2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzamide has a molecular weight of 606.64 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzamide is sourced from PubChem (CID 58242834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).