JOHZSTBXHBXGHR-ZWKOTPCHSA-N

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

C₂₈H₃₁F₃N₆O₄ — CID 150713143

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

IUPACtert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate

SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)c[nH]c2c1

InChIInChI=1S/C28H31F3N6O4/c1-14-23(15(2)41-36-14)16-6-7-19-20(10-32-22(19)8-16)24-21(28(29,30)31)11-33-25(35-24)34-17-9-18(38)13-37(12-17)26(39)40-27(3,4)5/h6-8,10-11,17-18,32,38H,9,12-13H2,1-5H3,(H,33,34,35)/t17-,18+/m0/s1

InChIKeyJOHZSTBXHBXGHR-ZWKOTPCHSA-N

MW572.59 g/mol

LogP5.70

Rot. Bonds4

About JOHZSTBXHBXGHR-ZWKOTPCHSA-N

JOHZSTBXHBXGHR-ZWKOTPCHSA-N (PubChem CID 150713143) has the molecular formula C₂₈H₃₁F₃N₆O₄ and a molecular weight of 572.59 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Name	JOHZSTBXHBXGHR-ZWKOTPCHSA-N
PubChem CID	150713143
Molecular Formula	C₂₈H₃₁F₃N₆O₄
Molecular Weight	572.59 g/mol
Exact Mass	572.24
IUPAC Name	tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate
SMILES	Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)c[nH]c2c1
InChI	InChI=1S/C28H31F3N6O4/c1-14-23(15(2)41-36-14)16-6-7-19-20(10-32-22(19)8-16)24-21(28(29,30)31)11-33-25(35-24)34-17-9-18(38)13-37(12-17)26(39)40-27(3,4)5/h6-8,10-11,17-18,32,38H,9,12-13H2,1-5H3,(H,33,34,35)/t17-,18+/m0/s1
InChIKey	JOHZSTBXHBXGHR-ZWKOTPCHSA-N
XLogP	5.70
TPSA	129.40 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of JOHZSTBXHBXGHR-ZWKOTPCHSA-N?

The IUPAC name of JOHZSTBXHBXGHR-ZWKOTPCHSA-N (CID 150713143) is tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate.

What is the SMILES notation for JOHZSTBXHBXGHR-ZWKOTPCHSA-N?

The canonical SMILES for JOHZSTBXHBXGHR-ZWKOTPCHSA-N is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)c[nH]c2c1.

What is the InChIKey of JOHZSTBXHBXGHR-ZWKOTPCHSA-N?

The InChIKey is JOHZSTBXHBXGHR-ZWKOTPCHSA-N. The full InChI is InChI=1S/C28H31F3N6O4/c1-14-23(15(2)41-36-14)16-6-7-19-20(10-32-22(19)8-16)24-21(28(29,30)31)11-33-25(35-24)34-17-9-18(38)13-37(12-17)26(39)40-27(3,4)5/h6-8,10-11,17-18,32,38H,9,12-13H2,1-5H3,(H,33,34,35)/t17-,18+/m0/s1.

What are the key properties of JOHZSTBXHBXGHR-ZWKOTPCHSA-N?

JOHZSTBXHBXGHR-ZWKOTPCHSA-N has a molecular weight of 572.59 g/mol, XLogP of 5.70, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for JOHZSTBXHBXGHR-ZWKOTPCHSA-N is sourced from PubChem (CID 150713143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 150713143 — identifiers, structure, computed properties (public domain)

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