4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)phenol

C27H21F4N3O2 — CID 155318026

IUPAC4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)phenol
SMILESOc1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1C(F)(F)F
InChIInChI=1S/C27H21F4N3O2/c28-18-2-4-19(5-3-18)34-23-12-17-14-32-33-22(17)13-20(23)25(26(34)15-7-9-36-10-8-15)16-1-6-24(35)21(11-16)27(29,30)31/h1-6,11-15,35H,7-10H2,(H,32,33)
InChIKeyQRHIMLFAGRLWNS-UHFFFAOYSA-N
MW495.48 g/mol
LogP6.93
Rot. Bonds3

About 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)phenol

4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)phenol (PubChem CID 155318026) has the molecular formula C27H21F4N3O2 and a molecular weight of 495.48 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)phenol
PubChem CID155318026
Molecular FormulaC27H21F4N3O2
Molecular Weight495.48 g/mol
Exact Mass495.16
IUPAC Name4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)phenol
SMILESOc1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1C(F)(F)F
InChIInChI=1S/C27H21F4N3O2/c28-18-2-4-19(5-3-18)34-23-12-17-14-32-33-22(17)13-20(23)25(26(34)15-7-9-36-10-8-15)16-1-6-24(35)21(11-16)27(29,30)31/h1-6,11-15,35H,7-10H2,(H,32,33)
InChIKeyQRHIMLFAGRLWNS-UHFFFAOYSA-N
XLogP6.93
TPSA63.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.48
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol
CID 142445494
4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-3-(trifluoromethyl)phenol
CID 142445439
4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-2-(trifluoromethyl)phenol
CID 142445477
2,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol
CID 142445493
4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol
CID 142445562
2-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol
CID 142445580
5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(oxan-4-ylmethyl)-1H-pyrrolo[2,3-f]indazole
CID 146522167
2,6-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol
CID 153521502
2,3-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol
CID 153521503
3-fluoro-5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol
CID 153521535
3,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol
CID 153521581
4-(9,9-Difluoro-3,8,10,11-tetrahydropyrazolo[4,3-a]phenanthridin-7-yl)phenol
CID 155151667

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)phenol?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)phenol (CID 155318026) is 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)phenol.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)phenol?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)phenol is Oc1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1C(F)(F)F.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)phenol?
The InChIKey is QRHIMLFAGRLWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N3O2/c28-18-2-4-19(5-3-18)34-23-12-17-14-32-33-22(17)13-20(23)25(26(34)15-7-9-36-10-8-15)16-1-6-24(35)21(11-16)27(29,30)31/h1-6,11-15,35H,7-10H2,(H,32,33).
What are the key properties of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)phenol?
4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)phenol has a molecular weight of 495.48 g/mol, XLogP of 6.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)phenol is sourced from PubChem (CID 155318026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).