FOSBHYOCJJCYLQ-UHFFFAOYSA-N

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

C₂₉H₃₁F₃N₈O₂ — CID 45256271

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

IUPACN-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide

SMILESCCN1CCN(c2cc(NC(=O)c3cnc(C)c(-n4cc(-c5cncc(OC)c5)nn4)c3)cc(C(F)(F)F)c2C)CC1

InChIInChI=1S/C29H31F3N8O2/c1-5-38-6-8-39(9-7-38)26-13-22(12-24(18(26)2)29(30,31)32)35-28(41)21-11-27(19(3)34-15-21)40-17-25(36-37-40)20-10-23(42-4)16-33-14-20/h10-17H,5-9H2,1-4H3,(H,35,41)

InChIKeyFOSBHYOCJJCYLQ-UHFFFAOYSA-N

MW580.62 g/mol

LogP4.76

Rot. Bonds7

About FOSBHYOCJJCYLQ-UHFFFAOYSA-N

FOSBHYOCJJCYLQ-UHFFFAOYSA-N (PubChem CID 45256271) has the molecular formula C₂₉H₃₁F₃N₈O₂ and a molecular weight of 580.62 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name	FOSBHYOCJJCYLQ-UHFFFAOYSA-N
PubChem CID	45256271
Molecular Formula	C₂₉H₃₁F₃N₈O₂
Molecular Weight	580.62 g/mol
Exact Mass	580.25
IUPAC Name	N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide
SMILES	CCN1CCN(c2cc(NC(=O)c3cnc(C)c(-n4cc(-c5cncc(OC)c5)nn4)c3)cc(C(F)(F)F)c2C)CC1
InChI	InChI=1S/C29H31F3N8O2/c1-5-38-6-8-39(9-7-38)26-13-22(12-24(18(26)2)29(30,31)32)35-28(41)21-11-27(19(3)34-15-21)40-17-25(36-37-40)20-10-23(42-4)16-33-14-20/h10-17H,5-9H2,1-4H3,(H,35,41)
InChIKey	FOSBHYOCJJCYLQ-UHFFFAOYSA-N
XLogP	4.76
TPSA	101.30 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of FOSBHYOCJJCYLQ-UHFFFAOYSA-N (CID 45256271) is N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide.

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

The canonical SMILES for FOSBHYOCJJCYLQ-UHFFFAOYSA-N is CCN1CCN(c2cc(NC(=O)c3cnc(C)c(-n4cc(-c5cncc(OC)c5)nn4)c3)cc(C(F)(F)F)c2C)CC1.

What is the InChIKey of FOSBHYOCJJCYLQ-UHFFFAOYSA-N?

The InChIKey is FOSBHYOCJJCYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c1-5-38-6-8-39(9-7-38)26-13-22(12-24(18(26)2)29(30,31)32)35-28(41)21-11-27(19(3)34-15-21)40-17-25(36-37-40)20-10-23(42-4)16-33-14-20/h10-17H,5-9H2,1-4H3,(H,35,41).

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

FOSBHYOCJJCYLQ-UHFFFAOYSA-N has a molecular weight of 580.62 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for FOSBHYOCJJCYLQ-UHFFFAOYSA-N is sourced from PubChem (CID 45256271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 45256271 — identifiers, structure, computed properties (public domain)

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