N-propyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]thiophene-3-carboxamide

C25H24F4N4O2S — CID 59324147

IUPACN-propyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]thiophene-3-carboxamide
SMILESCCCN(CC(O)(CNc1cccc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1ccsc1
InChIInChI=1S/C25H24F4N4O2S/c1-2-11-32(23(34)17-10-12-36-14-17)16-24(35,25(27,28)29)15-30-21-4-3-5-22-20(21)13-31-33(22)19-8-6-18(26)7-9-19/h3-10,12-14,30,35H,2,11,15-16H2,1H3
InChIKeyICJIFLKMUWYDFM-UHFFFAOYSA-N
MW520.55 g/mol
LogP5.48
Rot. Bonds9

About N-propyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]thiophene-3-carboxamide

N-propyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]thiophene-3-carboxamide (PubChem CID 59324147) has the molecular formula C25H24F4N4O2S and a molecular weight of 520.55 g/mol. Its IUPAC name is N-propyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-propyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]thiophene-3-carboxamide
PubChem CID59324147
Molecular FormulaC25H24F4N4O2S
Molecular Weight520.55 g/mol
Exact Mass520.16
IUPAC NameN-propyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]thiophene-3-carboxamide
SMILESCCCN(CC(O)(CNc1cccc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1ccsc1
InChIInChI=1S/C25H24F4N4O2S/c1-2-11-32(23(34)17-10-12-36-14-17)16-24(35,25(27,28)29)15-30-21-4-3-5-22-20(21)13-31-33(22)19-8-6-18(26)7-9-19/h3-10,12-14,30,35H,2,11,15-16H2,1H3
InChIKeyICJIFLKMUWYDFM-UHFFFAOYSA-N
XLogP5.48
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-propyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]thiophene-3-carboxamide?
The IUPAC name of N-propyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]thiophene-3-carboxamide (CID 59324147) is N-propyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]thiophene-3-carboxamide.
What is the SMILES notation for N-propyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]thiophene-3-carboxamide?
The canonical SMILES for N-propyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]thiophene-3-carboxamide is CCCN(CC(O)(CNc1cccc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1ccsc1.
What is the InChIKey of N-propyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]thiophene-3-carboxamide?
The InChIKey is ICJIFLKMUWYDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N4O2S/c1-2-11-32(23(34)17-10-12-36-14-17)16-24(35,25(27,28)29)15-30-21-4-3-5-22-20(21)13-31-33(22)19-8-6-18(26)7-9-19/h3-10,12-14,30,35H,2,11,15-16H2,1H3.
What are the key properties of N-propyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]thiophene-3-carboxamide?
N-propyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]thiophene-3-carboxamide has a molecular weight of 520.55 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]thiophene-3-carboxamide is sourced from PubChem (CID 59324147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).