3-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one

C31H35FN4O2S — CID 161238480

IUPAC3-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one
SMILESO=C(Cc1ccc2[nH]nc(-c3ccc(OC4CCN(CCF)CC4)cc3)c2c1)C(c1ccsc1)N1CCCC1
InChIInChI=1S/C31H35FN4O2S/c32-12-17-35-15-9-26(10-16-35)38-25-6-4-23(5-7-25)30-27-19-22(3-8-28(27)33-34-30)20-29(37)31(24-11-18-39-21-24)36-13-1-2-14-36/h3-8,11,18-19,21,26,31H,1-2,9-10,12-17,20H2,(H,33,34)
InChIKeyUZRLINDWTLWSEG-UHFFFAOYSA-N
MW546.71 g/mol
LogP6.05
Rot. Bonds10

About 3-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one

3-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one (PubChem CID 161238480) has the molecular formula C31H35FN4O2S and a molecular weight of 546.71 g/mol. Its IUPAC name is 3-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one.

Molecular Properties

Compound Name3-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one
PubChem CID161238480
Molecular FormulaC31H35FN4O2S
Molecular Weight546.71 g/mol
Exact Mass546.25
IUPAC Name3-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one
SMILESO=C(Cc1ccc2[nH]nc(-c3ccc(OC4CCN(CCF)CC4)cc3)c2c1)C(c1ccsc1)N1CCCC1
InChIInChI=1S/C31H35FN4O2S/c32-12-17-35-15-9-26(10-16-35)38-25-6-4-23(5-7-25)30-27-19-22(3-8-28(27)33-34-30)20-29(37)31(24-11-18-39-21-24)36-13-1-2-14-36/h3-8,11,18-19,21,26,31H,1-2,9-10,12-17,20H2,(H,33,34)
InChIKeyUZRLINDWTLWSEG-UHFFFAOYSA-N
XLogP6.05
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one?
The IUPAC name of 3-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one (CID 161238480) is 3-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one.
What is the SMILES notation for 3-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one?
The canonical SMILES for 3-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one is O=C(Cc1ccc2[nH]nc(-c3ccc(OC4CCN(CCF)CC4)cc3)c2c1)C(c1ccsc1)N1CCCC1.
What is the InChIKey of 3-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one?
The InChIKey is UZRLINDWTLWSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O2S/c32-12-17-35-15-9-26(10-16-35)38-25-6-4-23(5-7-25)30-27-19-22(3-8-28(27)33-34-30)20-29(37)31(24-11-18-39-21-24)36-13-1-2-14-36/h3-8,11,18-19,21,26,31H,1-2,9-10,12-17,20H2,(H,33,34).
What are the key properties of 3-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one?
3-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one has a molecular weight of 546.71 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one is sourced from PubChem (CID 161238480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).