2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]benzoic acid

C26H27FN2O3 — CID 173382163

IUPAC2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]benzoic acid
SMILESCCC1=Cc2c(cnn2-c2ccc(F)cc2)CC1(C)[C@@H](O)CCc1ccccc1C(=O)O
InChIInChI=1S/C26H27FN2O3/c1-3-19-14-23-18(16-28-29(23)21-11-9-20(27)10-12-21)15-26(19,2)24(30)13-8-17-6-4-5-7-22(17)25(31)32/h4-7,9-12,14,16,24,30H,3,8,13,15H2,1-2H3,(H,31,32)/t24-,26?/m0/s1
InChIKeyYTTUSPNVKBDDFK-QSAPEBAKSA-N
MW434.51 g/mol
LogP5.06
Rot. Bonds7

About 2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]benzoic acid

2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]benzoic acid (PubChem CID 173382163) has the molecular formula C26H27FN2O3 and a molecular weight of 434.51 g/mol. Its IUPAC name is 2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]benzoic acid.

Molecular Properties

Compound Name2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]benzoic acid
PubChem CID173382163
Molecular FormulaC26H27FN2O3
Molecular Weight434.51 g/mol
Exact Mass434.20
IUPAC Name2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]benzoic acid
SMILESCCC1=Cc2c(cnn2-c2ccc(F)cc2)CC1(C)[C@@H](O)CCc1ccccc1C(=O)O
InChIInChI=1S/C26H27FN2O3/c1-3-19-14-23-18(16-28-29(23)21-11-9-20(27)10-12-21)15-26(19,2)24(30)13-8-17-6-4-5-7-22(17)25(31)32/h4-7,9-12,14,16,24,30H,3,8,13,15H2,1-2H3,(H,31,32)/t24-,26?/m0/s1
InChIKeyYTTUSPNVKBDDFK-QSAPEBAKSA-N
XLogP5.06
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-[2-(hydroxymethyl)phenyl]propan-1-ol
CID 173382158
1-[2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]phenyl]azetidin-2-one
CID 173382173
(1S)-1-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]prop-2-yn-1-ol
CID 173382149
(1S)-1-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-2-phenylethanol
CID 15605657
1-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-2-phenylethanone
CID 66919599
(4aS,5R)-5-[2-(2-ethylphenyl)ethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 123659258
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methylbenzamide
CID 71456433
methyl 1-[[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzoyl]amino]cyclopropane-1-carboxylate
CID 24945306
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methyliodanuidylbenzamide
CID 163735981
2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-(2-methoxyphenyl)ethanol
CID 66919428
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 24964076
1-(4-fluorophenyl)-2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanol
CID 66919502

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]benzoic acid?
The IUPAC name of 2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]benzoic acid (CID 173382163) is 2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]benzoic acid.
What is the SMILES notation for 2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]benzoic acid?
The canonical SMILES for 2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]benzoic acid is CCC1=Cc2c(cnn2-c2ccc(F)cc2)CC1(C)[C@@H](O)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]benzoic acid?
The InChIKey is YTTUSPNVKBDDFK-QSAPEBAKSA-N. The full InChI is InChI=1S/C26H27FN2O3/c1-3-19-14-23-18(16-28-29(23)21-11-9-20(27)10-12-21)15-26(19,2)24(30)13-8-17-6-4-5-7-22(17)25(31)32/h4-7,9-12,14,16,24,30H,3,8,13,15H2,1-2H3,(H,31,32)/t24-,26?/m0/s1.
What are the key properties of 2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]benzoic acid?
2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]benzoic acid has a molecular weight of 434.51 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]benzoic acid is sourced from PubChem (CID 173382163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).