JZIUBAXAUPVQAR-MJGOQNOKSA-N

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

C₃₀H₂₈F₃N₇O₃ — CID 122668766

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

IUPAC4-[7-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-cyclopropyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

SMILESNc1nccc2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC3CC3)c12

InChIInChI=1S/C30H28F3N7O3/c31-30(32,33)18-9-11-35-24(14-18)37-29(42)16-2-7-22(23(13-16)43-20-5-6-20)40-27-21(10-12-36-28(27)34)26(38-40)17-1-3-19-4-8-25(41)39(19)15-17/h2,7,9-14,17,19-20H,1,3-6,8,15H2,(H2,34,36)(H,35,37,42)/t17-,19+/m1/s1

InChIKeyJZIUBAXAUPVQAR-MJGOQNOKSA-N

MW591.59 g/mol

LogP5.08

Rot. Bonds6

About JZIUBAXAUPVQAR-MJGOQNOKSA-N

JZIUBAXAUPVQAR-MJGOQNOKSA-N (PubChem CID 122668766) has the molecular formula C₃₀H₂₈F₃N₇O₃ and a molecular weight of 591.59 g/mol. Its IUPAC name is 4-[7-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-cyclopropyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name	JZIUBAXAUPVQAR-MJGOQNOKSA-N
PubChem CID	122668766
Molecular Formula	C₃₀H₂₈F₃N₇O₃
Molecular Weight	591.59 g/mol
Exact Mass	591.22
IUPAC Name	4-[7-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-cyclopropyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILES	Nc1nccc2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC3CC3)c12
InChI	InChI=1S/C30H28F3N7O3/c31-30(32,33)18-9-11-35-24(14-18)37-29(42)16-2-7-22(23(13-16)43-20-5-6-20)40-27-21(10-12-36-28(27)34)26(38-40)17-1-3-19-4-8-25(41)39(19)15-17/h2,7,9-14,17,19-20H,1,3-6,8,15H2,(H2,34,36)(H,35,37,42)/t17-,19+/m1/s1
InChIKey	JZIUBAXAUPVQAR-MJGOQNOKSA-N
XLogP	5.08
TPSA	128.26 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.59
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of JZIUBAXAUPVQAR-MJGOQNOKSA-N?

The IUPAC name of JZIUBAXAUPVQAR-MJGOQNOKSA-N (CID 122668766) is 4-[7-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-cyclopropyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for JZIUBAXAUPVQAR-MJGOQNOKSA-N?

The canonical SMILES for JZIUBAXAUPVQAR-MJGOQNOKSA-N is Nc1nccc2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC3CC3)c12.

What is the InChIKey of JZIUBAXAUPVQAR-MJGOQNOKSA-N?

The InChIKey is JZIUBAXAUPVQAR-MJGOQNOKSA-N. The full InChI is InChI=1S/C30H28F3N7O3/c31-30(32,33)18-9-11-35-24(14-18)37-29(42)16-2-7-22(23(13-16)43-20-5-6-20)40-27-21(10-12-36-28(27)34)26(38-40)17-1-3-19-4-8-25(41)39(19)15-17/h2,7,9-14,17,19-20H,1,3-6,8,15H2,(H2,34,36)(H,35,37,42)/t17-,19+/m1/s1.

What are the key properties of JZIUBAXAUPVQAR-MJGOQNOKSA-N?

JZIUBAXAUPVQAR-MJGOQNOKSA-N has a molecular weight of 591.59 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for JZIUBAXAUPVQAR-MJGOQNOKSA-N is sourced from PubChem (CID 122668766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 122668766 — identifiers, structure, computed properties (public domain)

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