AFUMOCYNTQTFBE-CEISFSOZSA-N

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

C₂₈H₃₅F₃N₆O₅ — CID 90426590

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

IUPACmethyl 4-[[2-[5-[(2R)-3-amino-2-hydroxybutoxy]-2-(trifluoromethyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate

SMILESCOC(=O)N1CCC(Nc2nc(-c3cc(OC[C@H](O)C(C)N)ccc3C(F)(F)F)nc(-c3c(C)noc3C)c2C)CC1

InChIInChI=1S/C28H35F3N6O5/c1-14-24(23-16(3)36-42-17(23)4)34-26(35-25(14)33-18-8-10-37(11-9-18)27(39)40-5)20-12-19(41-13-22(38)15(2)32)6-7-21(20)28(29,30)31/h6-7,12,15,18,22,38H,8-11,13,32H2,1-5H3,(H,33,34,35)/t15?,22-/m0/s1

InChIKeyAFUMOCYNTQTFBE-CEISFSOZSA-N

MW592.62 g/mol

LogP4.47

Rot. Bonds8

About AFUMOCYNTQTFBE-CEISFSOZSA-N

AFUMOCYNTQTFBE-CEISFSOZSA-N (PubChem CID 90426590) has the molecular formula C₂₈H₃₅F₃N₆O₅ and a molecular weight of 592.62 g/mol. Its IUPAC name is methyl 4-[[2-[5-[(2R)-3-amino-2-hydroxybutoxy]-2-(trifluoromethyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name	AFUMOCYNTQTFBE-CEISFSOZSA-N
PubChem CID	90426590
Molecular Formula	C₂₈H₃₅F₃N₆O₅
Molecular Weight	592.62 g/mol
Exact Mass	592.26
IUPAC Name	methyl 4-[[2-[5-[(2R)-3-amino-2-hydroxybutoxy]-2-(trifluoromethyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILES	COC(=O)N1CCC(Nc2nc(-c3cc(OC[C@H](O)C(C)N)ccc3C(F)(F)F)nc(-c3c(C)noc3C)c2C)CC1
InChI	InChI=1S/C28H35F3N6O5/c1-14-24(23-16(3)36-42-17(23)4)34-26(35-25(14)33-18-8-10-37(11-9-18)27(39)40-5)20-12-19(41-13-22(38)15(2)32)6-7-21(20)28(29,30)31/h6-7,12,15,18,22,38H,8-11,13,32H2,1-5H3,(H,33,34,35)/t15?,22-/m0/s1
InChIKey	AFUMOCYNTQTFBE-CEISFSOZSA-N
XLogP	4.47
TPSA	148.86 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.62
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of AFUMOCYNTQTFBE-CEISFSOZSA-N?

The IUPAC name of AFUMOCYNTQTFBE-CEISFSOZSA-N (CID 90426590) is methyl 4-[[2-[5-[(2R)-3-amino-2-hydroxybutoxy]-2-(trifluoromethyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for AFUMOCYNTQTFBE-CEISFSOZSA-N?

The canonical SMILES for AFUMOCYNTQTFBE-CEISFSOZSA-N is COC(=O)N1CCC(Nc2nc(-c3cc(OC[C@H](O)C(C)N)ccc3C(F)(F)F)nc(-c3c(C)noc3C)c2C)CC1.

What is the InChIKey of AFUMOCYNTQTFBE-CEISFSOZSA-N?

The InChIKey is AFUMOCYNTQTFBE-CEISFSOZSA-N. The full InChI is InChI=1S/C28H35F3N6O5/c1-14-24(23-16(3)36-42-17(23)4)34-26(35-25(14)33-18-8-10-37(11-9-18)27(39)40-5)20-12-19(41-13-22(38)15(2)32)6-7-21(20)28(29,30)31/h6-7,12,15,18,22,38H,8-11,13,32H2,1-5H3,(H,33,34,35)/t15?,22-/m0/s1.

What are the key properties of AFUMOCYNTQTFBE-CEISFSOZSA-N?

AFUMOCYNTQTFBE-CEISFSOZSA-N has a molecular weight of 592.62 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for AFUMOCYNTQTFBE-CEISFSOZSA-N is sourced from PubChem (CID 90426590), 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 90426590 — identifiers, structure, computed properties (public domain)

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