4-fluoro-1-methyl-6-[[2-[(2-propan-2-ylphenyl)sulfanylcarbamoyl]hydrazinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide

C27H26F4N6O3S — CID 170558340

IUPAC4-fluoro-1-methyl-6-[[2-[(2-propan-2-ylphenyl)sulfanylcarbamoyl]hydrazinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide
SMILESCC(C)c1ccccc1SNC(=O)NNCc1cc(F)c2c(C(=O)Nc3ccc(OC(F)(F)F)cc3)nn(C)c2c1
InChIInChI=1S/C27H26F4N6O3S/c1-15(2)19-6-4-5-7-22(19)41-36-26(39)34-32-14-16-12-20(28)23-21(13-16)37(3)35-24(23)25(38)33-17-8-10-18(11-9-17)40-27(29,30)31/h4-13,15,32H,14H2,1-3H3,(H,33,38)(H2,34,36,39)
InChIKeyQQUFPBQTFVVEHL-UHFFFAOYSA-N
MW590.60 g/mol
LogP6.00
Rot. Bonds9

About 4-fluoro-1-methyl-6-[[2-[(2-propan-2-ylphenyl)sulfanylcarbamoyl]hydrazinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide

4-fluoro-1-methyl-6-[[2-[(2-propan-2-ylphenyl)sulfanylcarbamoyl]hydrazinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide (PubChem CID 170558340) has the molecular formula C27H26F4N6O3S and a molecular weight of 590.60 g/mol. Its IUPAC name is 4-fluoro-1-methyl-6-[[2-[(2-propan-2-ylphenyl)sulfanylcarbamoyl]hydrazinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide.

Molecular Properties

Compound Name4-fluoro-1-methyl-6-[[2-[(2-propan-2-ylphenyl)sulfanylcarbamoyl]hydrazinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide
PubChem CID170558340
Molecular FormulaC27H26F4N6O3S
Molecular Weight590.60 g/mol
Exact Mass590.17
IUPAC Name4-fluoro-1-methyl-6-[[2-[(2-propan-2-ylphenyl)sulfanylcarbamoyl]hydrazinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide
SMILESCC(C)c1ccccc1SNC(=O)NNCc1cc(F)c2c(C(=O)Nc3ccc(OC(F)(F)F)cc3)nn(C)c2c1
InChIInChI=1S/C27H26F4N6O3S/c1-15(2)19-6-4-5-7-22(19)41-36-26(39)34-32-14-16-12-20(28)23-21(13-16)37(3)35-24(23)25(38)33-17-8-10-18(11-9-17)40-27(29,30)31/h4-13,15,32H,14H2,1-3H3,(H,33,38)(H2,34,36,39)
InChIKeyQQUFPBQTFVVEHL-UHFFFAOYSA-N
XLogP6.00
TPSA109.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.60
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-6-formyl-1-methyl-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide
CID 135345831
1-methyl-3-[[4-(trifluoromethoxy)phenyl]carbamoyl]indazole-6-carboxylic acid
CID 135345841
1-methyl-6-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide
CID 142438369
2,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 19481229
1-methyl-N-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19477475
1-[[4-[5-amino-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea
CID 167211720
methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366621
3-methoxy-1-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
CID 16809642
4-amino-2-methyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 80542337
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 7903840
4-oxo-3-pentyl-N-[4-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide
CID 7957140
2-naphthalen-2-yloxy-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 133168907

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methyl-6-[[2-[(2-propan-2-ylphenyl)sulfanylcarbamoyl]hydrazinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide?
The IUPAC name of 4-fluoro-1-methyl-6-[[2-[(2-propan-2-ylphenyl)sulfanylcarbamoyl]hydrazinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide (CID 170558340) is 4-fluoro-1-methyl-6-[[2-[(2-propan-2-ylphenyl)sulfanylcarbamoyl]hydrazinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide.
What is the SMILES notation for 4-fluoro-1-methyl-6-[[2-[(2-propan-2-ylphenyl)sulfanylcarbamoyl]hydrazinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide?
The canonical SMILES for 4-fluoro-1-methyl-6-[[2-[(2-propan-2-ylphenyl)sulfanylcarbamoyl]hydrazinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide is CC(C)c1ccccc1SNC(=O)NNCc1cc(F)c2c(C(=O)Nc3ccc(OC(F)(F)F)cc3)nn(C)c2c1.
What is the InChIKey of 4-fluoro-1-methyl-6-[[2-[(2-propan-2-ylphenyl)sulfanylcarbamoyl]hydrazinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide?
The InChIKey is QQUFPBQTFVVEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N6O3S/c1-15(2)19-6-4-5-7-22(19)41-36-26(39)34-32-14-16-12-20(28)23-21(13-16)37(3)35-24(23)25(38)33-17-8-10-18(11-9-17)40-27(29,30)31/h4-13,15,32H,14H2,1-3H3,(H,33,38)(H2,34,36,39).
What are the key properties of 4-fluoro-1-methyl-6-[[2-[(2-propan-2-ylphenyl)sulfanylcarbamoyl]hydrazinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide?
4-fluoro-1-methyl-6-[[2-[(2-propan-2-ylphenyl)sulfanylcarbamoyl]hydrazinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide has a molecular weight of 590.60 g/mol, XLogP of 6.00, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-methyl-6-[[2-[(2-propan-2-ylphenyl)sulfanylcarbamoyl]hydrazinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide is sourced from PubChem (CID 170558340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).