2,2,2-trifluoro-1-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine

C27H28F3N5O — CID 118664716

IUPAC2,2,2-trifluoro-1-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine
SMILESNC(c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cc1)C(F)(F)F
InChIInChI=1S/C27H28F3N5O/c28-27(29,30)25(31)21-6-4-20(5-7-21)24-17-33-35-18-22(16-32-26(24)35)19-8-10-23(11-9-19)36-15-14-34-12-2-1-3-13-34/h4-11,16-18,25H,1-3,12-15,31H2
InChIKeyHHMBTOLUNXTEEP-UHFFFAOYSA-N
MW495.55 g/mol
LogP5.49
Rot. Bonds7

About 2,2,2-trifluoro-1-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine

2,2,2-trifluoro-1-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine (PubChem CID 118664716) has the molecular formula C27H28F3N5O and a molecular weight of 495.55 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine
PubChem CID118664716
Molecular FormulaC27H28F3N5O
Molecular Weight495.55 g/mol
Exact Mass495.22
IUPAC Name2,2,2-trifluoro-1-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine
SMILESNC(c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cc1)C(F)(F)F
InChIInChI=1S/C27H28F3N5O/c28-27(29,30)25(31)21-6-4-20(5-7-21)24-17-33-35-18-22(16-32-26(24)35)19-8-10-23(11-9-19)36-15-14-34-12-2-1-3-13-34/h4-11,16-18,25H,1-3,12-15,31H2
InChIKeyHHMBTOLUNXTEEP-UHFFFAOYSA-N
XLogP5.49
TPSA68.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-1-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine (CID 118664716) is 2,2,2-trifluoro-1-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine is NC(c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine?
The InChIKey is HHMBTOLUNXTEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O/c28-27(29,30)25(31)21-6-4-20(5-7-21)24-17-33-35-18-22(16-32-26(24)35)19-8-10-23(11-9-19)36-15-14-34-12-2-1-3-13-34/h4-11,16-18,25H,1-3,12-15,31H2.
What are the key properties of 2,2,2-trifluoro-1-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine?
2,2,2-trifluoro-1-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine has a molecular weight of 495.55 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine is sourced from PubChem (CID 118664716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).