YUHPQGGNAIPDIP-UHFFFAOYSA-N

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

C₄₄H₄₂N₆O₂ — CID 67518079

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

IUPACtert-butyl 3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate

SMILESCC(C)(C)OC(=O)N1CCCC(c2ccn(-c3ccc4c(c3)c(-c3ccncc3)nn4C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C1

InChIInChI=1S/C44H42N6O2/c1-43(2,3)52-42(51)48-28-13-14-33(31-48)39-25-29-49(46-39)37-21-22-40-38(30-37)41(32-23-26-45-27-24-32)47-50(40)44(34-15-7-4-8-16-34,35-17-9-5-10-18-35)36-19-11-6-12-20-36/h4-12,15-27,29-30,33H,13-14,28,31H2,1-3H3

InChIKeyYUHPQGGNAIPDIP-UHFFFAOYSA-N

MW686.86 g/mol

LogP9.24

Rot. Bonds7

About YUHPQGGNAIPDIP-UHFFFAOYSA-N

YUHPQGGNAIPDIP-UHFFFAOYSA-N (PubChem CID 67518079) has the molecular formula C₄₄H₄₂N₆O₂ and a molecular weight of 686.86 g/mol. Its IUPAC name is tert-butyl 3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name	YUHPQGGNAIPDIP-UHFFFAOYSA-N
PubChem CID	67518079
Molecular Formula	C₄₄H₄₂N₆O₂
Molecular Weight	686.86 g/mol
Exact Mass	686.34
IUPAC Name	tert-butyl 3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate
SMILES	CC(C)(C)OC(=O)N1CCCC(c2ccn(-c3ccc4c(c3)c(-c3ccncc3)nn4C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C1
InChI	InChI=1S/C44H42N6O2/c1-43(2,3)52-42(51)48-28-13-14-33(31-48)39-25-29-49(46-39)37-21-22-40-38(30-37)41(32-23-26-45-27-24-32)47-50(40)44(34-15-7-4-8-16-34,35-17-9-5-10-18-35)36-19-11-6-12-20-36/h4-12,15-27,29-30,33H,13-14,28,31H2,1-3H3
InChIKey	YUHPQGGNAIPDIP-UHFFFAOYSA-N
XLogP	9.24
TPSA	78.07 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.86
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of YUHPQGGNAIPDIP-UHFFFAOYSA-N (CID 67518079) is tert-butyl 3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate.

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

The canonical SMILES for YUHPQGGNAIPDIP-UHFFFAOYSA-N is CC(C)(C)OC(=O)N1CCCC(c2ccn(-c3ccc4c(c3)c(-c3ccncc3)nn4C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C1.

What is the InChIKey of YUHPQGGNAIPDIP-UHFFFAOYSA-N?

The InChIKey is YUHPQGGNAIPDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N6O2/c1-43(2,3)52-42(51)48-28-13-14-33(31-48)39-25-29-49(46-39)37-21-22-40-38(30-37)41(32-23-26-45-27-24-32)47-50(40)44(34-15-7-4-8-16-34,35-17-9-5-10-18-35)36-19-11-6-12-20-36/h4-12,15-27,29-30,33H,13-14,28,31H2,1-3H3.

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

YUHPQGGNAIPDIP-UHFFFAOYSA-N has a molecular weight of 686.86 g/mol, XLogP of 9.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for YUHPQGGNAIPDIP-UHFFFAOYSA-N is sourced from PubChem (CID 67518079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 67518079 — identifiers, structure, computed properties (public domain)

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