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ZXSSHXVFEIZCAJ-UHFFFAOYSA-N

C27H27F3N8O — CID 122525738

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2ccnc(N3CCN(Cc4ccc(NC(=O)c5ccccc5C(F)(F)F)cc4)CC3)n2)n[nH]1
InChIInChI=1S/C27H27F3N8O/c1-18-16-24(36-35-18)33-23-10-11-31-26(34-23)38-14-12-37(13-15-38)17-19-6-8-20(9-7-19)32-25(39)21-4-2-3-5-22(21)27(28,29)30/h2-11,16H,12-15,17H2,1H3,(H,32,39)(H2,31,33,34,35,36)
InChIKeyZXSSHXVFEIZCAJ-UHFFFAOYSA-N
MW536.56 g/mol
LogP4.85
Rot. Bonds7

About ZXSSHXVFEIZCAJ-UHFFFAOYSA-N

ZXSSHXVFEIZCAJ-UHFFFAOYSA-N (PubChem CID 122525738) has the molecular formula C27H27F3N8O and a molecular weight of 536.56 g/mol. Its IUPAC name is N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameZXSSHXVFEIZCAJ-UHFFFAOYSA-N
PubChem CID122525738
Molecular FormulaC27H27F3N8O
Molecular Weight536.56 g/mol
Exact Mass536.23
IUPAC NameN-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2ccnc(N3CCN(Cc4ccc(NC(=O)c5ccccc5C(F)(F)F)cc4)CC3)n2)n[nH]1
InChIInChI=1S/C27H27F3N8O/c1-18-16-24(36-35-18)33-23-10-11-31-26(34-23)38-14-12-37(13-15-38)17-19-6-8-20(9-7-19)32-25(39)21-4-2-3-5-22(21)27(28,29)30/h2-11,16H,12-15,17H2,1H3,(H,32,39)(H2,31,33,34,35,36)
InChIKeyZXSSHXVFEIZCAJ-UHFFFAOYSA-N
XLogP4.85
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ZXSSHXVFEIZCAJ-UHFFFAOYSA-N?
The IUPAC name of ZXSSHXVFEIZCAJ-UHFFFAOYSA-N (CID 122525738) is N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for ZXSSHXVFEIZCAJ-UHFFFAOYSA-N?
The canonical SMILES for ZXSSHXVFEIZCAJ-UHFFFAOYSA-N is Cc1cc(Nc2ccnc(N3CCN(Cc4ccc(NC(=O)c5ccccc5C(F)(F)F)cc4)CC3)n2)n[nH]1.
What is the InChIKey of ZXSSHXVFEIZCAJ-UHFFFAOYSA-N?
The InChIKey is ZXSSHXVFEIZCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O/c1-18-16-24(36-35-18)33-23-10-11-31-26(34-23)38-14-12-37(13-15-38)17-19-6-8-20(9-7-19)32-25(39)21-4-2-3-5-22(21)27(28,29)30/h2-11,16H,12-15,17H2,1H3,(H,32,39)(H2,31,33,34,35,36).
What are the key properties of ZXSSHXVFEIZCAJ-UHFFFAOYSA-N?
ZXSSHXVFEIZCAJ-UHFFFAOYSA-N has a molecular weight of 536.56 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ZXSSHXVFEIZCAJ-UHFFFAOYSA-N is sourced from PubChem (CID 122525738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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