4-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]phenol

C28H29F4N3O3 — CID 11992523

IUPAC4-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]phenol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1ccc(O)cc1)C(F)(F)F
InChIInChI=1S/C28H29F4N3O3/c1-17-11-23(21-14-34-35(24(21)12-17)19-6-8-20(36)9-7-19)33-16-27(37,28(30,31)32)15-26(2,3)22-13-18(29)5-10-25(22)38-4/h5-14,33,36-37H,15-16H2,1-4H3
InChIKeyPUCSSRVZIYSTIZ-UHFFFAOYSA-N
MW531.55 g/mol
LogP6.26
Rot. Bonds8

About 4-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]phenol

4-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]phenol (PubChem CID 11992523) has the molecular formula C28H29F4N3O3 and a molecular weight of 531.55 g/mol. Its IUPAC name is 4-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]phenol
PubChem CID11992523
Molecular FormulaC28H29F4N3O3
Molecular Weight531.55 g/mol
Exact Mass531.21
IUPAC Name4-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]phenol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1ccc(O)cc1)C(F)(F)F
InChIInChI=1S/C28H29F4N3O3/c1-17-11-23(21-14-34-35(24(21)12-17)19-6-8-20(36)9-7-19)33-16-27(37,28(30,31)32)15-26(2,3)22-13-18(29)5-10-25(22)38-4/h5-14,33,36-37H,15-16H2,1-4H3
InChIKeyPUCSSRVZIYSTIZ-UHFFFAOYSA-N
XLogP6.26
TPSA79.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.55
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]indazol-5-amine
CID 71520878
2,2,2-trifluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methylphenyl)propan-2-yl]acetamide
CID 162657091
1,1,1-Trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(phthalazin-5-ylamino)methyl]pentan-2-ol
CID 11351085
1,1,1-Trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(indazol-1-ylmethyl)-4-methylpentan-2-ol
CID 11395764
1,1,1-Trifluoro-4-[5-fluoro-2-(methyloxy)phenyl]-2-({[1-(2-fluorophenyl)-6-methyl-1H-indazol-4-yl]amino}methyl)-4-methyl-2-pentanol
CID 11849111
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol
CID 11956525
1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-3-(4-methyl-2,3-dihydrochromen-4-yl)propan-2-ol
CID 11956584
1,1,1-Trifluoro-4-[5-fluoro-2-(methyloxy)phenyl]-2-({[1-(4-fluorophenyl)-6-methyl-1H-indazol-4-yl]amino}methyl)-4-methyl-2-pentanol
CID 11992433
1,1,1-Trifluoro-4-[5-fluoro-2-(methyloxy)phenyl]-4-methyl-2-{[(6-methyl-1-phenyl-1h-indazol-4-yl)amino]methyl}-2-pentanol
CID 11992519
2-[[[1-(2,4-Difluorophenyl)-6-methylindazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 11992520
2-[[[1-(2,4-Difluorophenyl)indazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 11992521
4-(2,3-Dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]pentan-2-ol
CID 11992522

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]phenol?
The IUPAC name of 4-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]phenol (CID 11992523) is 4-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]phenol.
What is the SMILES notation for 4-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]phenol?
The canonical SMILES for 4-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]phenol is COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1ccc(O)cc1)C(F)(F)F.
What is the InChIKey of 4-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]phenol?
The InChIKey is PUCSSRVZIYSTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N3O3/c1-17-11-23(21-14-34-35(24(21)12-17)19-6-8-20(36)9-7-19)33-16-27(37,28(30,31)32)15-26(2,3)22-13-18(29)5-10-25(22)38-4/h5-14,33,36-37H,15-16H2,1-4H3.
What are the key properties of 4-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]phenol?
4-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]phenol has a molecular weight of 531.55 g/mol, XLogP of 6.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]phenol is sourced from PubChem (CID 11992523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).