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VHWHFFHAUSXRIH-UHFFFAOYSA-N

C26H29F3N8O2 — CID 58561596

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

IUPACN-[2-(4-methylpiperazin-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(NCCN2CCN(C)CC2)nc1
InChIInChI=1S/C26H29F3N8O2/c1-18-15-22(25-32-24(34-39-25)20-4-6-21(7-5-20)38-26(27,28)29)33-37(18)17-19-3-8-23(31-16-19)30-9-10-36-13-11-35(2)12-14-36/h3-8,15-16H,9-14,17H2,1-2H3,(H,30,31)
InChIKeyVHWHFFHAUSXRIH-UHFFFAOYSA-N
MW542.57 g/mol
LogP3.91
Rot. Bonds9

About VHWHFFHAUSXRIH-UHFFFAOYSA-N

VHWHFFHAUSXRIH-UHFFFAOYSA-N (PubChem CID 58561596) has the molecular formula C26H29F3N8O2 and a molecular weight of 542.57 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound NameVHWHFFHAUSXRIH-UHFFFAOYSA-N
PubChem CID58561596
Molecular FormulaC26H29F3N8O2
Molecular Weight542.57 g/mol
Exact Mass542.24
IUPAC NameN-[2-(4-methylpiperazin-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(NCCN2CCN(C)CC2)nc1
InChIInChI=1S/C26H29F3N8O2/c1-18-15-22(25-32-24(34-39-25)20-4-6-21(7-5-20)38-26(27,28)29)33-37(18)17-19-3-8-23(31-16-19)30-9-10-36-13-11-35(2)12-14-36/h3-8,15-16H,9-14,17H2,1-2H3,(H,30,31)
InChIKeyVHWHFFHAUSXRIH-UHFFFAOYSA-N
XLogP3.91
TPSA97.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of VHWHFFHAUSXRIH-UHFFFAOYSA-N?
The IUPAC name of VHWHFFHAUSXRIH-UHFFFAOYSA-N (CID 58561596) is N-[2-(4-methylpiperazin-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine.
What is the SMILES notation for VHWHFFHAUSXRIH-UHFFFAOYSA-N?
The canonical SMILES for VHWHFFHAUSXRIH-UHFFFAOYSA-N is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(NCCN2CCN(C)CC2)nc1.
What is the InChIKey of VHWHFFHAUSXRIH-UHFFFAOYSA-N?
The InChIKey is VHWHFFHAUSXRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O2/c1-18-15-22(25-32-24(34-39-25)20-4-6-21(7-5-20)38-26(27,28)29)33-37(18)17-19-3-8-23(31-16-19)30-9-10-36-13-11-35(2)12-14-36/h3-8,15-16H,9-14,17H2,1-2H3,(H,30,31).
What are the key properties of VHWHFFHAUSXRIH-UHFFFAOYSA-N?
VHWHFFHAUSXRIH-UHFFFAOYSA-N has a molecular weight of 542.57 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for VHWHFFHAUSXRIH-UHFFFAOYSA-N is sourced from PubChem (CID 58561596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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