3-(2,4-dimethylimidazol-1-yl)-N-[3-[1-[6-(furan-2-ylmethylamino)pyrimidin-4-yl]indazol-6-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide

C36H29F3N8O2 — CID 156739429

IUPAC3-(2,4-dimethylimidazol-1-yl)-N-[3-[1-[6-(furan-2-ylmethylamino)pyrimidin-4-yl]indazol-6-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C)c(-c4ccc5cnn(-c6cc(NCc7ccco7)ncn6)c5c4)c3)cc(C(F)(F)F)c2)c(C)n1
InChIInChI=1S/C36H29F3N8O2/c1-21-6-9-28(45-35(48)26-11-27(36(37,38)39)14-29(12-26)46-19-22(2)44-23(46)3)15-31(21)24-7-8-25-17-43-47(32(25)13-24)34-16-33(41-20-42-34)40-18-30-5-4-10-49-30/h4-17,19-20H,18H2,1-3H3,(H,45,48)(H,40,41,42)
InChIKeyOSQLGPXFLXDBTB-UHFFFAOYSA-N
MW662.68 g/mol
LogP8.07
Rot. Bonds8

About 3-(2,4-dimethylimidazol-1-yl)-N-[3-[1-[6-(furan-2-ylmethylamino)pyrimidin-4-yl]indazol-6-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide

3-(2,4-dimethylimidazol-1-yl)-N-[3-[1-[6-(furan-2-ylmethylamino)pyrimidin-4-yl]indazol-6-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide (PubChem CID 156739429) has the molecular formula C36H29F3N8O2 and a molecular weight of 662.68 g/mol. Its IUPAC name is 3-(2,4-dimethylimidazol-1-yl)-N-[3-[1-[6-(furan-2-ylmethylamino)pyrimidin-4-yl]indazol-6-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(2,4-dimethylimidazol-1-yl)-N-[3-[1-[6-(furan-2-ylmethylamino)pyrimidin-4-yl]indazol-6-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide
PubChem CID156739429
Molecular FormulaC36H29F3N8O2
Molecular Weight662.68 g/mol
Exact Mass662.24
IUPAC Name3-(2,4-dimethylimidazol-1-yl)-N-[3-[1-[6-(furan-2-ylmethylamino)pyrimidin-4-yl]indazol-6-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C)c(-c4ccc5cnn(-c6cc(NCc7ccco7)ncn6)c5c4)c3)cc(C(F)(F)F)c2)c(C)n1
InChIInChI=1S/C36H29F3N8O2/c1-21-6-9-28(45-35(48)26-11-27(36(37,38)39)14-29(12-26)46-19-22(2)44-23(46)3)15-31(21)24-7-8-25-17-43-47(32(25)13-24)34-16-33(41-20-42-34)40-18-30-5-4-10-49-30/h4-17,19-20H,18H2,1-3H3,(H,45,48)(H,40,41,42)
InChIKeyOSQLGPXFLXDBTB-UHFFFAOYSA-N
XLogP8.07
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.68
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N-(2-aminophenyl)benzamide
CID 166633598
5-Furan-2-yl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid [3,5-dimethyl-1-(2-methyl-benzyl)-1H-pyrazol-4-yl]-amide
CID 651382
N-[1-(1-adamantyl)-1H-pyrazol-4-yl]-5-(2-furyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2976134
[3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-phenyl]-(4-pyridin-4-yl-piperazin-1-yl)-methanone
CID 44403141
4-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-N-(3-imidazol-1-yl-propyl)-benzamide
CID 44403150
N-(3-(3-(furan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880227
N-(3-(3-(5-(pyrrolidin-1-ylmethyl)furan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880228
N-(3-(3-(5-((4-ethylpiperazin-1-yl)methyl)furan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880229
4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N-(2-aminophenyl)benzamide
CID 163196437
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[[5-(hydroxycarbamoyl)furan-2-yl]methyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
CID 168295915
US11472811, Example 142B
CID 155757773
5-(furan-2-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 645008

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylimidazol-1-yl)-N-[3-[1-[6-(furan-2-ylmethylamino)pyrimidin-4-yl]indazol-6-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-(2,4-dimethylimidazol-1-yl)-N-[3-[1-[6-(furan-2-ylmethylamino)pyrimidin-4-yl]indazol-6-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide (CID 156739429) is 3-(2,4-dimethylimidazol-1-yl)-N-[3-[1-[6-(furan-2-ylmethylamino)pyrimidin-4-yl]indazol-6-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(2,4-dimethylimidazol-1-yl)-N-[3-[1-[6-(furan-2-ylmethylamino)pyrimidin-4-yl]indazol-6-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(2,4-dimethylimidazol-1-yl)-N-[3-[1-[6-(furan-2-ylmethylamino)pyrimidin-4-yl]indazol-6-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide is Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(-c4ccc5cnn(-c6cc(NCc7ccco7)ncn6)c5c4)c3)cc(C(F)(F)F)c2)c(C)n1.
What is the InChIKey of 3-(2,4-dimethylimidazol-1-yl)-N-[3-[1-[6-(furan-2-ylmethylamino)pyrimidin-4-yl]indazol-6-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is OSQLGPXFLXDBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F3N8O2/c1-21-6-9-28(45-35(48)26-11-27(36(37,38)39)14-29(12-26)46-19-22(2)44-23(46)3)15-31(21)24-7-8-25-17-43-47(32(25)13-24)34-16-33(41-20-42-34)40-18-30-5-4-10-49-30/h4-17,19-20H,18H2,1-3H3,(H,45,48)(H,40,41,42).
What are the key properties of 3-(2,4-dimethylimidazol-1-yl)-N-[3-[1-[6-(furan-2-ylmethylamino)pyrimidin-4-yl]indazol-6-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide?
3-(2,4-dimethylimidazol-1-yl)-N-[3-[1-[6-(furan-2-ylmethylamino)pyrimidin-4-yl]indazol-6-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 662.68 g/mol, XLogP of 8.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylimidazol-1-yl)-N-[3-[1-[6-(furan-2-ylmethylamino)pyrimidin-4-yl]indazol-6-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 156739429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).