5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one

C33H32F5N3O2 — CID 146718432

IUPAC5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
SMILESCOc1cc(C)c(-c2cccnc2C(CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)Cc2cc(F)cc(F)c2)c(C)c1
InChIInChI=1S/C33H32F5N3O2/c1-19-11-26(43-3)12-20(2)30(19)28-8-6-10-39-31(28)22(13-21-14-23(34)17-24(35)15-21)16-25(42)18-41-29-9-5-4-7-27(29)32(40-41)33(36,37)38/h6,8,10-12,14-15,17,22H,4-5,7,9,13,16,18H2,1-3H3
InChIKeyREKVVEGIXYCNFU-UHFFFAOYSA-N
MW597.63 g/mol
LogP7.73
Rot. Bonds9

About 5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one

5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one (PubChem CID 146718432) has the molecular formula C33H32F5N3O2 and a molecular weight of 597.63 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one.

Molecular Properties

Compound Name5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
PubChem CID146718432
Molecular FormulaC33H32F5N3O2
Molecular Weight597.63 g/mol
Exact Mass597.24
IUPAC Name5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
SMILESCOc1cc(C)c(-c2cccnc2C(CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)Cc2cc(F)cc(F)c2)c(C)c1
InChIInChI=1S/C33H32F5N3O2/c1-19-11-26(43-3)12-20(2)30(19)28-8-6-10-39-31(28)22(13-21-14-23(34)17-24(35)15-21)16-25(42)18-41-29-9-5-4-7-27(29)32(40-41)33(36,37)38/h6,8,10-12,14-15,17,22H,4-5,7,9,13,16,18H2,1-3H3
InChIKeyREKVVEGIXYCNFU-UHFFFAOYSA-N
XLogP7.73
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.63
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one with MolForge

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Related Compounds

US20230339900, Example 108
CID 169306220
2-[4-[2-(2-Acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
CID 45483001
[4-(2-(2-Acetylphenyl)pyridin-5-yl)-3-(3-methoxy-5-methylphenyl)-pyrazol-1-yl]acetonitrile
CID 45483017
[4-(2-(2-Acetylphenyl)pyridin-5-yl)-5-(3-methoxy-5-methylphenyl)-pyrazol-1-yl]acetonitrile
CID 45483030
2-[4-[2-(2-Acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
CID 45483049
US20240140938, Example 27
CID 167145295
US20240140938, Example 62
CID 169102218
N-[2-(3,5-difluorophenyl)-2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 71185433
N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2,6-dimethylphenyl)pyridin-2-yl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 71186726
N-[(1S)-2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)pyridin-2-yl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 71186782
N-[2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)pyridin-2-yl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 71186784
N-[(1R)-1-[3-(4-methoxyphenyl)pyridin-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 71186837

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?
The IUPAC name of 5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one (CID 146718432) is 5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one.
What is the SMILES notation for 5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?
The canonical SMILES for 5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one is COc1cc(C)c(-c2cccnc2C(CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)Cc2cc(F)cc(F)c2)c(C)c1.
What is the InChIKey of 5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?
The InChIKey is REKVVEGIXYCNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F5N3O2/c1-19-11-26(43-3)12-20(2)30(19)28-8-6-10-39-31(28)22(13-21-14-23(34)17-24(35)15-21)16-25(42)18-41-29-9-5-4-7-27(29)32(40-41)33(36,37)38/h6,8,10-12,14-15,17,22H,4-5,7,9,13,16,18H2,1-3H3.
What are the key properties of 5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?
5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one has a molecular weight of 597.63 g/mol, XLogP of 7.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one is sourced from PubChem (CID 146718432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).