XTDIUMSNOIWUFY-UHFFFAOYSA-N

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

C₂₅H₂₈N₆O₂ — CID 67517259

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

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

SMILESCC(C)(C)OC(=O)N1CCCC(c2ccn(-c3ccc4[nH]nc(-c5ccncc5)c4c3)n2)C1

InChIInChI=1S/C25H28N6O2/c1-25(2,3)33-24(32)30-13-4-5-18(16-30)21-10-14-31(29-21)19-6-7-22-20(15-19)23(28-27-22)17-8-11-26-12-9-17/h6-12,14-15,18H,4-5,13,16H2,1-3H3,(H,27,28)

InChIKeyXTDIUMSNOIWUFY-UHFFFAOYSA-N

MW444.54 g/mol

LogP4.93

Rot. Bonds3

About XTDIUMSNOIWUFY-UHFFFAOYSA-N

XTDIUMSNOIWUFY-UHFFFAOYSA-N (PubChem CID 67517259) has the molecular formula C₂₅H₂₈N₆O₂ and a molecular weight of 444.54 g/mol. Its IUPAC name is tert-butyl 3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name	XTDIUMSNOIWUFY-UHFFFAOYSA-N
PubChem CID	67517259
Molecular Formula	C₂₅H₂₈N₆O₂
Molecular Weight	444.54 g/mol
Exact Mass	444.23
IUPAC Name	tert-butyl 3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate
SMILES	CC(C)(C)OC(=O)N1CCCC(c2ccn(-c3ccc4[nH]nc(-c5ccncc5)c4c3)n2)C1
InChI	InChI=1S/C25H28N6O2/c1-25(2,3)33-24(32)30-13-4-5-18(16-30)21-10-14-31(29-21)19-6-7-22-20(15-19)23(28-27-22)17-8-11-26-12-9-17/h6-12,14-15,18H,4-5,13,16H2,1-3H3,(H,27,28)
InChIKey	XTDIUMSNOIWUFY-UHFFFAOYSA-N
XLogP	4.93
TPSA	88.93 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of XTDIUMSNOIWUFY-UHFFFAOYSA-N (CID 67517259) is tert-butyl 3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate.

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

The canonical SMILES for XTDIUMSNOIWUFY-UHFFFAOYSA-N is CC(C)(C)OC(=O)N1CCCC(c2ccn(-c3ccc4[nH]nc(-c5ccncc5)c4c3)n2)C1.

What is the InChIKey of XTDIUMSNOIWUFY-UHFFFAOYSA-N?

The InChIKey is XTDIUMSNOIWUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-25(2,3)33-24(32)30-13-4-5-18(16-30)21-10-14-31(29-21)19-6-7-22-20(15-19)23(28-27-22)17-8-11-26-12-9-17/h6-12,14-15,18H,4-5,13,16H2,1-3H3,(H,27,28).

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

XTDIUMSNOIWUFY-UHFFFAOYSA-N has a molecular weight of 444.54 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for XTDIUMSNOIWUFY-UHFFFAOYSA-N is sourced from PubChem (CID 67517259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 67517259 — identifiers, structure, computed properties (public domain)

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