1-[4-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]oxyphenyl]ethanol;2,2,2-trifluoroacetic acid

C25H28F3N5O4 — CID 127024551

IUPAC1-[4-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]oxyphenyl]ethanol;2,2,2-trifluoroacetic acid
SMILESCC(O)c1ccc(OC2CCN(c3nc4cnccc4nc3NC3CC3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O2.C2HF3O2/c1-15(29)16-2-6-18(7-3-16)30-19-9-12-28(13-10-19)23-22(25-17-4-5-17)26-20-8-11-24-14-21(20)27-23;3-2(4,5)1(6)7/h2-3,6-8,11,14-15,17,19,29H,4-5,9-10,12-13H2,1H3,(H,25,26);(H,6,7)
InChIKeyKZJFOAITMPLXRQ-UHFFFAOYSA-N
MW519.52 g/mol
LogP4.33
Rot. Bonds6

About 1-[4-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]oxyphenyl]ethanol;2,2,2-trifluoroacetic acid

1-[4-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]oxyphenyl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 127024551) has the molecular formula C25H28F3N5O4 and a molecular weight of 519.52 g/mol. Its IUPAC name is 1-[4-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]oxyphenyl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]oxyphenyl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID127024551
Molecular FormulaC25H28F3N5O4
Molecular Weight519.52 g/mol
Exact Mass519.21
IUPAC Name1-[4-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]oxyphenyl]ethanol;2,2,2-trifluoroacetic acid
SMILESCC(O)c1ccc(OC2CCN(c3nc4cnccc4nc3NC3CC3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O2.C2HF3O2/c1-15(29)16-2-6-18(7-3-16)30-19-9-12-28(13-10-19)23-22(25-17-4-5-17)26-20-8-11-24-14-21(20)27-23;3-2(4,5)1(6)7/h2-3,6-8,11,14-15,17,19,29H,4-5,9-10,12-13H2,1H3,(H,25,26);(H,6,7)
InChIKeyKZJFOAITMPLXRQ-UHFFFAOYSA-N
XLogP4.33
TPSA120.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]oxyphenyl]ethanol;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]oxyphenyl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]oxyphenyl]ethanol;2,2,2-trifluoroacetic acid (CID 127024551) is 1-[4-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]oxyphenyl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]oxyphenyl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]oxyphenyl]ethanol;2,2,2-trifluoroacetic acid is CC(O)c1ccc(OC2CCN(c3nc4cnccc4nc3NC3CC3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]oxyphenyl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is KZJFOAITMPLXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2.C2HF3O2/c1-15(29)16-2-6-18(7-3-16)30-19-9-12-28(13-10-19)23-22(25-17-4-5-17)26-20-8-11-24-14-21(20)27-23;3-2(4,5)1(6)7/h2-3,6-8,11,14-15,17,19,29H,4-5,9-10,12-13H2,1H3,(H,25,26);(H,6,7).
What are the key properties of 1-[4-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]oxyphenyl]ethanol;2,2,2-trifluoroacetic acid?
1-[4-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]oxyphenyl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 519.52 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]oxyphenyl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).