[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanamine

C22H21F3N4OS — CID 74222851

IUPAC[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanamine
SMILESCOc1cccc(-c2nc(-n3nc(CN)c4cc(C(F)(F)F)ccc43)sc2C(C)C)c1
InChIInChI=1S/C22H21F3N4OS/c1-12(2)20-19(13-5-4-6-15(9-13)30-3)27-21(31-20)29-18-8-7-14(22(23,24)25)10-16(18)17(11-26)28-29/h4-10,12H,11,26H2,1-3H3
InChIKeyVOQOSHJEGDDJDM-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.76
Rot. Bonds5

About [1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanamine

[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanamine (PubChem CID 74222851) has the molecular formula C22H21F3N4OS and a molecular weight of 446.50 g/mol. Its IUPAC name is [1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanamine.

Molecular Properties

Compound Name[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanamine
PubChem CID74222851
Molecular FormulaC22H21F3N4OS
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC Name[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanamine
SMILESCOc1cccc(-c2nc(-n3nc(CN)c4cc(C(F)(F)F)ccc43)sc2C(C)C)c1
InChIInChI=1S/C22H21F3N4OS/c1-12(2)20-19(13-5-4-6-15(9-13)30-3)27-21(31-20)29-18-8-7-14(22(23,24)25)10-16(18)17(11-26)28-29/h4-10,12H,11,26H2,1-3H3
InChIKeyVOQOSHJEGDDJDM-UHFFFAOYSA-N
XLogP5.76
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-hydroxypiperidin-1-yl)-[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanone
CID 74222412
N-[[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-methylindazol-3-yl]methyl]propan-1-amine
CID 118410896
1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-N-piperidin-3-yl-5-(trifluoromethyl)indazole-3-carboxamide
CID 74222758
[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-methylindazol-3-yl]-[(3R)-3-methylpyrrolidin-1-yl]methanone
CID 118410867
2-chloro-4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazole
CID 160973028
[2-(3-methoxyphenyl)-5-(trifluoromethyl)phenyl]methanol
CID 172649070
1-methoxy-3-[4-(trifluoromethyl)phenyl]benzene
CID 14468002
[3-(3-methoxyphenyl)-5-(trifluoromethyl)phenyl]methanamine
CID 156612409
2-[2-fluoro-4-(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)-1H-imidazole
CID 141217433
6-(3-methoxyphenyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 80974789
[4-(3-fluorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]methanamine
CID 82106665
[5-(3-methoxyphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 82221151

Frequently Asked Questions

What is the IUPAC name of [1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanamine?
The IUPAC name of [1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanamine (CID 74222851) is [1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanamine.
What is the SMILES notation for [1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanamine?
The canonical SMILES for [1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanamine is COc1cccc(-c2nc(-n3nc(CN)c4cc(C(F)(F)F)ccc43)sc2C(C)C)c1.
What is the InChIKey of [1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanamine?
The InChIKey is VOQOSHJEGDDJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4OS/c1-12(2)20-19(13-5-4-6-15(9-13)30-3)27-21(31-20)29-18-8-7-14(22(23,24)25)10-16(18)17(11-26)28-29/h4-10,12H,11,26H2,1-3H3.
What are the key properties of [1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanamine?
[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanamine has a molecular weight of 446.50 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanamine is sourced from PubChem (CID 74222851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).