1-[4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-2-morpholin-4-ylethanone

C23H24F5N7O3 — CID 163234770

IUPAC1-[4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-2-morpholin-4-ylethanone
SMILESCn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCN(C(=O)CN4CCOCC4)CC3)nc21
InChIInChI=1S/C23H24F5N7O3/c1-32-21-14(19(31-32)13-10-15(23(26,27)28)18(25)20(37)17(13)24)11-29-22(30-21)35-4-2-34(3-5-35)16(36)12-33-6-8-38-9-7-33/h10-11,37H,2-9,12H2,1H3
InChIKeyICXCDAHDNABDJG-UHFFFAOYSA-N
MW541.48 g/mol
LogP2.01
Rot. Bonds4

About 1-[4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-2-morpholin-4-ylethanone

1-[4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-2-morpholin-4-ylethanone (PubChem CID 163234770) has the molecular formula C23H24F5N7O3 and a molecular weight of 541.48 g/mol. Its IUPAC name is 1-[4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-2-morpholin-4-ylethanone
PubChem CID163234770
Molecular FormulaC23H24F5N7O3
Molecular Weight541.48 g/mol
Exact Mass541.19
IUPAC Name1-[4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-2-morpholin-4-ylethanone
SMILESCn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCN(C(=O)CN4CCOCC4)CC3)nc21
InChIInChI=1S/C23H24F5N7O3/c1-32-21-14(19(31-32)13-10-15(23(26,27)28)18(25)20(37)17(13)24)11-29-22(30-21)35-4-2-34(3-5-35)16(36)12-33-6-8-38-9-7-33/h10-11,37H,2-9,12H2,1H3
InChIKeyICXCDAHDNABDJG-UHFFFAOYSA-N
XLogP2.01
TPSA99.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.48
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-2-morpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-2-morpholin-4-ylethanone (CID 163234770) is 1-[4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-2-morpholin-4-ylethanone is Cn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCN(C(=O)CN4CCOCC4)CC3)nc21.
What is the InChIKey of 1-[4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-2-morpholin-4-ylethanone?
The InChIKey is ICXCDAHDNABDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F5N7O3/c1-32-21-14(19(31-32)13-10-15(23(26,27)28)18(25)20(37)17(13)24)11-29-22(30-21)35-4-2-34(3-5-35)16(36)12-33-6-8-38-9-7-33/h10-11,37H,2-9,12H2,1H3.
What are the key properties of 1-[4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-2-morpholin-4-ylethanone?
1-[4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-2-morpholin-4-ylethanone has a molecular weight of 541.48 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 163234770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).