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

C32H37FN6O2S — CID 176891276

IUPAC3-fluoro-N-methyl-2-[1-(oxan-2-yl)-3-[(E)-2-[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]ethenyl]indazol-6-yl]sulfanylbenzamide
SMILESCNC(=O)c1cccc(F)c1Sc1ccc2c(/C=C/c3cnn(CCCN4CCCC4)c3)nn(C3CCCCO3)c2c1
InChIInChI=1S/C32H37FN6O2S/c1-34-32(40)26-8-6-9-27(33)31(26)42-24-12-13-25-28(36-39(29(25)20-24)30-10-2-5-19-41-30)14-11-23-21-35-38(22-23)18-7-17-37-15-3-4-16-37/h6,8-9,11-14,20-22,30H,2-5,7,10,15-19H2,1H3,(H,34,40)/b14-11+
InChIKeyKSOHBUAUJHZPSD-SDNWHVSQSA-N
MW588.75 g/mol
LogP6.24
Rot. Bonds10

About 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

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 (PubChem CID 176891276) has the molecular formula C32H37FN6O2S and a molecular weight of 588.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-fluoro-N-methyl-2-[1-(oxan-2-yl)-3-[(E)-2-[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]ethenyl]indazol-6-yl]sulfanylbenzamide
PubChem CID176891276
Molecular FormulaC32H37FN6O2S
Molecular Weight588.75 g/mol
Exact Mass588.27
IUPAC Name3-fluoro-N-methyl-2-[1-(oxan-2-yl)-3-[(E)-2-[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]ethenyl]indazol-6-yl]sulfanylbenzamide
SMILESCNC(=O)c1cccc(F)c1Sc1ccc2c(/C=C/c3cnn(CCCN4CCCC4)c3)nn(C3CCCCO3)c2c1
InChIInChI=1S/C32H37FN6O2S/c1-34-32(40)26-8-6-9-27(33)31(26)42-24-12-13-25-28(36-39(29(25)20-24)30-10-2-5-19-41-30)14-11-23-21-35-38(22-23)18-7-17-37-15-3-4-16-37/h6,8-9,11-14,20-22,30H,2-5,7,10,15-19H2,1H3,(H,34,40)/b14-11+
InChIKeyKSOHBUAUJHZPSD-SDNWHVSQSA-N
XLogP6.24
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1cccc(F)c1Sc1ccc2c(/C=C/c3cnn(CCCN4CCCC4)c3)nn(C3CCCCO3)c2c1.
What is the InChIKey of 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?
The InChIKey is KSOHBUAUJHZPSD-SDNWHVSQSA-N. The full InChI is InChI=1S/C32H37FN6O2S/c1-34-32(40)26-8-6-9-27(33)31(26)42-24-12-13-25-28(36-39(29(25)20-24)30-10-2-5-19-41-30)14-11-23-21-35-38(22-23)18-7-17-37-15-3-4-16-37/h6,8-9,11-14,20-22,30H,2-5,7,10,15-19H2,1H3,(H,34,40)/b14-11+.
What are the key properties of 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?
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 has a molecular weight of 588.75 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176891276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).