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VFIOMDBEABROFB-UHFFFAOYSA-N

C25H25F3N8O2S — CID 70902997

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

IUPACN-[6-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide
SMILESCc1ncc(-c2cn(-c3cc(NC(=O)c4cc(OC(F)(F)F)cc(N5CCN(C)CC5)c4)cnc3C)nn2)s1
InChIInChI=1S/C25H25F3N8O2S/c1-15-22(36-14-21(32-33-36)23-13-30-16(2)39-23)10-18(12-29-15)31-24(37)17-8-19(35-6-4-34(3)5-7-35)11-20(9-17)38-25(26,27)28/h8-14H,4-7H2,1-3H3,(H,31,37)
InChIKeyVFIOMDBEABROFB-UHFFFAOYSA-N
MW558.59 g/mol
LogP4.31
Rot. Bonds6

About VFIOMDBEABROFB-UHFFFAOYSA-N

VFIOMDBEABROFB-UHFFFAOYSA-N (PubChem CID 70902997) has the molecular formula C25H25F3N8O2S and a molecular weight of 558.59 g/mol. Its IUPAC name is N-[6-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameVFIOMDBEABROFB-UHFFFAOYSA-N
PubChem CID70902997
Molecular FormulaC25H25F3N8O2S
Molecular Weight558.59 g/mol
Exact Mass558.18
IUPAC NameN-[6-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide
SMILESCc1ncc(-c2cn(-c3cc(NC(=O)c4cc(OC(F)(F)F)cc(N5CCN(C)CC5)c4)cnc3C)nn2)s1
InChIInChI=1S/C25H25F3N8O2S/c1-15-22(36-14-21(32-33-36)23-13-30-16(2)39-23)10-18(12-29-15)31-24(37)17-8-19(35-6-4-34(3)5-7-35)11-20(9-17)38-25(26,27)28/h8-14H,4-7H2,1-3H3,(H,31,37)
InChIKeyVFIOMDBEABROFB-UHFFFAOYSA-N
XLogP4.31
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.59
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of VFIOMDBEABROFB-UHFFFAOYSA-N?
The IUPAC name of VFIOMDBEABROFB-UHFFFAOYSA-N (CID 70902997) is N-[6-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for VFIOMDBEABROFB-UHFFFAOYSA-N?
The canonical SMILES for VFIOMDBEABROFB-UHFFFAOYSA-N is Cc1ncc(-c2cn(-c3cc(NC(=O)c4cc(OC(F)(F)F)cc(N5CCN(C)CC5)c4)cnc3C)nn2)s1.
What is the InChIKey of VFIOMDBEABROFB-UHFFFAOYSA-N?
The InChIKey is VFIOMDBEABROFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8O2S/c1-15-22(36-14-21(32-33-36)23-13-30-16(2)39-23)10-18(12-29-15)31-24(37)17-8-19(35-6-4-34(3)5-7-35)11-20(9-17)38-25(26,27)28/h8-14H,4-7H2,1-3H3,(H,31,37).
What are the key properties of VFIOMDBEABROFB-UHFFFAOYSA-N?
VFIOMDBEABROFB-UHFFFAOYSA-N has a molecular weight of 558.59 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for VFIOMDBEABROFB-UHFFFAOYSA-N is sourced from PubChem (CID 70902997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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