HELBEOQMMUCEDB-UHFFFAOYSA-N

Name: HELBEOQMMUCEDB-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₇H₂₇F₃N₈O₃ — CID 45254878

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(OC(F)(F)F)cc(N5CCN(C)CC5)c4)cnc3C)nn2)c1

InChIInChI=1S/C27H27F3N8O3/c1-17-25(38-16-24(34-35-38)18-8-23(40-3)15-31-13-18)9-19(14-32-17)26(39)33-20-10-21(37-6-4-36(2)5-7-37)12-22(11-20)41-27(28,29)30/h8-16H,4-7H2,1-3H3,(H,33,39)

InChIKeyHELBEOQMMUCEDB-UHFFFAOYSA-N

MW568.56 g/mol

LogP3.94

Rot. Bonds7

About HELBEOQMMUCEDB-UHFFFAOYSA-N

HELBEOQMMUCEDB-UHFFFAOYSA-N (PubChem CID 45254878) has the molecular formula C₂₇H₂₇F₃N₈O₃ and a molecular weight of 568.56 g/mol. Its IUPAC name is 5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name	HELBEOQMMUCEDB-UHFFFAOYSA-N
PubChem CID	45254878
Molecular Formula	C₂₇H₂₇F₃N₈O₃
Molecular Weight	568.56 g/mol
Exact Mass	568.22
IUPAC Name	5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILES	COc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(OC(F)(F)F)cc(N5CCN(C)CC5)c4)cnc3C)nn2)c1
InChI	InChI=1S/C27H27F3N8O3/c1-17-25(38-16-24(34-35-38)18-8-23(40-3)15-31-13-18)9-19(14-32-17)26(39)33-20-10-21(37-6-4-36(2)5-7-37)12-22(11-20)41-27(28,29)30/h8-16H,4-7H2,1-3H3,(H,33,39)
InChIKey	HELBEOQMMUCEDB-UHFFFAOYSA-N
XLogP	3.94
TPSA	110.53 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.56
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of HELBEOQMMUCEDB-UHFFFAOYSA-N?

The IUPAC name of HELBEOQMMUCEDB-UHFFFAOYSA-N (CID 45254878) is 5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for HELBEOQMMUCEDB-UHFFFAOYSA-N?

The canonical SMILES for HELBEOQMMUCEDB-UHFFFAOYSA-N is COc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(OC(F)(F)F)cc(N5CCN(C)CC5)c4)cnc3C)nn2)c1.

What is the InChIKey of HELBEOQMMUCEDB-UHFFFAOYSA-N?

The InChIKey is HELBEOQMMUCEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O3/c1-17-25(38-16-24(34-35-38)18-8-23(40-3)15-31-13-18)9-19(14-32-17)26(39)33-20-10-21(37-6-4-36(2)5-7-37)12-22(11-20)41-27(28,29)30/h8-16H,4-7H2,1-3H3,(H,33,39).

What are the key properties of HELBEOQMMUCEDB-UHFFFAOYSA-N?

HELBEOQMMUCEDB-UHFFFAOYSA-N has a molecular weight of 568.56 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for HELBEOQMMUCEDB-UHFFFAOYSA-N is sourced from PubChem (CID 45254878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 45254878 — identifiers, structure, computed properties (public domain)

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