N-cyclopropyl-3-fluoro-2-[3-iodo-1-(oxan-2-yl)indazol-6-yl]sulfanylbenzamide

C22H21FIN3O2S — CID 175999651

IUPACN-cyclopropyl-3-fluoro-2-[3-iodo-1-(oxan-2-yl)indazol-6-yl]sulfanylbenzamide
SMILESO=C(NC1CC1)c1cccc(F)c1Sc1ccc2c(I)nn(C3CCCCO3)c2c1
InChIInChI=1S/C22H21FIN3O2S/c23-17-5-3-4-16(22(28)25-13-7-8-13)20(17)30-14-9-10-15-18(12-14)27(26-21(15)24)19-6-1-2-11-29-19/h3-5,9-10,12-13,19H,1-2,6-8,11H2,(H,25,28)
InChIKeyITFIJDWGJILOMG-UHFFFAOYSA-N
MW537.40 g/mol
LogP5.52
Rot. Bonds5

About N-cyclopropyl-3-fluoro-2-[3-iodo-1-(oxan-2-yl)indazol-6-yl]sulfanylbenzamide

N-cyclopropyl-3-fluoro-2-[3-iodo-1-(oxan-2-yl)indazol-6-yl]sulfanylbenzamide (PubChem CID 175999651) has the molecular formula C22H21FIN3O2S and a molecular weight of 537.40 g/mol. Its IUPAC name is N-cyclopropyl-3-fluoro-2-[3-iodo-1-(oxan-2-yl)indazol-6-yl]sulfanylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-fluoro-2-[3-iodo-1-(oxan-2-yl)indazol-6-yl]sulfanylbenzamide
PubChem CID175999651
Molecular FormulaC22H21FIN3O2S
Molecular Weight537.40 g/mol
Exact Mass537.04
IUPAC NameN-cyclopropyl-3-fluoro-2-[3-iodo-1-(oxan-2-yl)indazol-6-yl]sulfanylbenzamide
SMILESO=C(NC1CC1)c1cccc(F)c1Sc1ccc2c(I)nn(C3CCCCO3)c2c1
InChIInChI=1S/C22H21FIN3O2S/c23-17-5-3-4-16(22(28)25-13-7-8-13)20(17)30-14-9-10-15-18(12-14)27(26-21(15)24)19-6-1-2-11-29-19/h3-5,9-10,12-13,19H,1-2,6-8,11H2,(H,25,28)
InChIKeyITFIJDWGJILOMG-UHFFFAOYSA-N
XLogP5.52
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.40
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-methyl-2-[1-(oxan-2-yl)-3-[(E)-2-[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]ethenyl]indazol-6-yl]sulfanylbenzamide
CID 176891276
3-iodo-6-nitro-1-(oxan-2-yl)indazole
CID 23577850
N-cyclopropyl-2,3-difluorobenzamide
CID 62648987
N-methyl-2-[1-(oxan-2-yl)-3-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]indazol-6-yl]sulfanylbenzamide
CID 175999699
4-fluoro-3-iodo-1-(oxan-2-yl)indazol-5-ol
CID 169101675
2-fluoro-N-[2-fluoro-1-(oxan-2-yl)-3H-pyrazol-3-yl]benzamide
CID 141109069
N-cyclopropyl-2-[(3-iodo-2H-indazol-6-yl)sulfanyl]benzamide
CID 175999626
3-bromo-7-fluoro-1-(oxan-2-yl)indazole
CID 151478980
ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate
CID 165127694
5-[(1R)-1-(3,5-difluoro-4-pyridinyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole
CID 154728740
5-(2,6-difluorophenoxy)-2-(oxan-2-yl)pyridazin-3-one
CID 66875398
N-cyclohexyl-4-[3-(4-fluorophenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide
CID 46323684

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-fluoro-2-[3-iodo-1-(oxan-2-yl)indazol-6-yl]sulfanylbenzamide?
The IUPAC name of N-cyclopropyl-3-fluoro-2-[3-iodo-1-(oxan-2-yl)indazol-6-yl]sulfanylbenzamide (CID 175999651) is N-cyclopropyl-3-fluoro-2-[3-iodo-1-(oxan-2-yl)indazol-6-yl]sulfanylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-fluoro-2-[3-iodo-1-(oxan-2-yl)indazol-6-yl]sulfanylbenzamide?
The canonical SMILES for N-cyclopropyl-3-fluoro-2-[3-iodo-1-(oxan-2-yl)indazol-6-yl]sulfanylbenzamide is O=C(NC1CC1)c1cccc(F)c1Sc1ccc2c(I)nn(C3CCCCO3)c2c1.
What is the InChIKey of N-cyclopropyl-3-fluoro-2-[3-iodo-1-(oxan-2-yl)indazol-6-yl]sulfanylbenzamide?
The InChIKey is ITFIJDWGJILOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FIN3O2S/c23-17-5-3-4-16(22(28)25-13-7-8-13)20(17)30-14-9-10-15-18(12-14)27(26-21(15)24)19-6-1-2-11-29-19/h3-5,9-10,12-13,19H,1-2,6-8,11H2,(H,25,28).
What are the key properties of N-cyclopropyl-3-fluoro-2-[3-iodo-1-(oxan-2-yl)indazol-6-yl]sulfanylbenzamide?
N-cyclopropyl-3-fluoro-2-[3-iodo-1-(oxan-2-yl)indazol-6-yl]sulfanylbenzamide has a molecular weight of 537.40 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-fluoro-2-[3-iodo-1-(oxan-2-yl)indazol-6-yl]sulfanylbenzamide is sourced from PubChem (CID 175999651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).