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

C30H34FN5O2S — CID 86710994

IUPACN-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide
SMILESO=C(Nc1ccc2[nH]nc(-c3ccc(OC4CCN(CCF)CC4)cc3)c2c1)C(c1ccsc1)N1CCCC1
InChIInChI=1S/C30H34FN5O2S/c31-12-17-35-15-9-25(10-16-35)38-24-6-3-21(4-7-24)28-26-19-23(5-8-27(26)33-34-28)32-30(37)29(22-11-18-39-20-22)36-13-1-2-14-36/h3-8,11,18-20,25,29H,1-2,9-10,12-17H2,(H,32,37)(H,33,34)
InChIKeyYNWYGKIKFIYWTI-UHFFFAOYSA-N
MW547.70 g/mol
LogP5.88
Rot. Bonds9

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

N-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide (PubChem CID 86710994) has the molecular formula C30H34FN5O2S and a molecular weight of 547.70 g/mol. Its IUPAC name is N-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide
PubChem CID86710994
Molecular FormulaC30H34FN5O2S
Molecular Weight547.70 g/mol
Exact Mass547.24
IUPAC NameN-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide
SMILESO=C(Nc1ccc2[nH]nc(-c3ccc(OC4CCN(CCF)CC4)cc3)c2c1)C(c1ccsc1)N1CCCC1
InChIInChI=1S/C30H34FN5O2S/c31-12-17-35-15-9-25(10-16-35)38-24-6-3-21(4-7-24)28-26-19-23(5-8-27(26)33-34-28)32-30(37)29(22-11-18-39-20-22)36-13-1-2-14-36/h3-8,11,18-20,25,29H,1-2,9-10,12-17H2,(H,32,37)(H,33,34)
InChIKeyYNWYGKIKFIYWTI-UHFFFAOYSA-N
XLogP5.88
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide?
The IUPAC name of N-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide (CID 86710994) is N-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide is O=C(Nc1ccc2[nH]nc(-c3ccc(OC4CCN(CCF)CC4)cc3)c2c1)C(c1ccsc1)N1CCCC1.
What is the InChIKey of N-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide?
The InChIKey is YNWYGKIKFIYWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O2S/c31-12-17-35-15-9-25(10-16-35)38-24-6-3-21(4-7-24)28-26-19-23(5-8-27(26)33-34-28)32-30(37)29(22-11-18-39-20-22)36-13-1-2-14-36/h3-8,11,18-20,25,29H,1-2,9-10,12-17H2,(H,32,37)(H,33,34).
What are the key properties of N-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide?
N-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide has a molecular weight of 547.70 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide is sourced from PubChem (CID 86710994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).