N'-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide

C32H25F4N3O4S2 — CID 6734252

IUPACN'-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide
SMILESCC1=C(CC(=O)NNC(=O)c2ccc(CSc3ccc(C(F)(F)F)cn3)o2)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C32H25F4N3O4S2/c1-18-25(13-19-3-8-23(9-4-19)45(2)42)24-10-6-21(33)14-27(24)26(18)15-29(40)38-39-31(41)28-11-7-22(43-28)17-44-30-12-5-20(16-37-30)32(34,35)36/h3-14,16H,15,17H2,1-2H3,(H,38,40)(H,39,41)
InChIKeyZXACKPQBHZELMC-UHFFFAOYSA-N
MW655.70 g/mol
LogP7.04
Rot. Bonds8

About N'-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide

N'-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide (PubChem CID 6734252) has the molecular formula C32H25F4N3O4S2 and a molecular weight of 655.70 g/mol. Its IUPAC name is N'-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide
PubChem CID6734252
Molecular FormulaC32H25F4N3O4S2
Molecular Weight655.70 g/mol
Exact Mass655.12
IUPAC NameN'-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide
SMILESCC1=C(CC(=O)NNC(=O)c2ccc(CSc3ccc(C(F)(F)F)cn3)o2)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C32H25F4N3O4S2/c1-18-25(13-19-3-8-23(9-4-19)45(2)42)24-10-6-21(33)14-27(24)26(18)15-29(40)38-39-31(41)28-11-7-22(43-28)17-44-30-12-5-20(16-37-30)32(34,35)36/h3-14,16H,15,17H2,1-2H3,(H,38,40)(H,39,41)
InChIKeyZXACKPQBHZELMC-UHFFFAOYSA-N
XLogP7.04
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.70
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide?
The IUPAC name of N'-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide (CID 6734252) is N'-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide.
What is the SMILES notation for N'-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide?
The canonical SMILES for N'-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide is CC1=C(CC(=O)NNC(=O)c2ccc(CSc3ccc(C(F)(F)F)cn3)o2)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1.
What is the InChIKey of N'-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide?
The InChIKey is ZXACKPQBHZELMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F4N3O4S2/c1-18-25(13-19-3-8-23(9-4-19)45(2)42)24-10-6-21(33)14-27(24)26(18)15-29(40)38-39-31(41)28-11-7-22(43-28)17-44-30-12-5-20(16-37-30)32(34,35)36/h3-14,16H,15,17H2,1-2H3,(H,38,40)(H,39,41).
What are the key properties of N'-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide?
N'-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide has a molecular weight of 655.70 g/mol, XLogP of 7.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide is sourced from PubChem (CID 6734252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).