JIEVTXSEMWXZBK-GAJHUEQPSA-N

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

C₃₁H₃₂F₃N₇O₅ — CID 121455125

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

IUPAC4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxane-4-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN(C(=O)C3CCOCC3)[C@@H](C)CO2)n2ccnc(N)c12

InChIInChI=1S/C31H32F3N7O5/c1-17-16-46-23(15-41(17)30(43)18-6-11-45-12-7-18)28-39-25(26-27(35)37-9-10-40(26)28)21-4-3-19(13-22(21)44-2)29(42)38-24-14-20(5-8-36-24)31(32,33)34/h3-5,8-10,13-14,17-18,23H,6-7,11-12,15-16H2,1-2H3,(H2,35,37)(H,36,38,42)/t17-,23+/m0/s1

InChIKeyJIEVTXSEMWXZBK-GAJHUEQPSA-N

MW639.64 g/mol

LogP4.37

Rot. Bonds6

About JIEVTXSEMWXZBK-GAJHUEQPSA-N

JIEVTXSEMWXZBK-GAJHUEQPSA-N (PubChem CID 121455125) has the molecular formula C₃₁H₃₂F₃N₇O₅ and a molecular weight of 639.64 g/mol. Its IUPAC name is 4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxane-4-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name	JIEVTXSEMWXZBK-GAJHUEQPSA-N
PubChem CID	121455125
Molecular Formula	C₃₁H₃₂F₃N₇O₅
Molecular Weight	639.64 g/mol
Exact Mass	639.24
IUPAC Name	4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxane-4-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILES	COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN(C(=O)C3CCOCC3)[C@@H](C)CO2)n2ccnc(N)c12
InChI	InChI=1S/C31H32F3N7O5/c1-17-16-46-23(15-41(17)30(43)18-6-11-45-12-7-18)28-39-25(26-27(35)37-9-10-40(26)28)21-4-3-19(13-22(21)44-2)29(42)38-24-14-20(5-8-36-24)31(32,33)34/h3-5,8-10,13-14,17-18,23H,6-7,11-12,15-16H2,1-2H3,(H2,35,37)(H,36,38,42)/t17-,23+/m0/s1
InChIKey	JIEVTXSEMWXZBK-GAJHUEQPSA-N
XLogP	4.37
TPSA	146.20 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.64
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of JIEVTXSEMWXZBK-GAJHUEQPSA-N?

The IUPAC name of JIEVTXSEMWXZBK-GAJHUEQPSA-N (CID 121455125) is 4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxane-4-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for JIEVTXSEMWXZBK-GAJHUEQPSA-N?

The canonical SMILES for JIEVTXSEMWXZBK-GAJHUEQPSA-N is COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN(C(=O)C3CCOCC3)[C@@H](C)CO2)n2ccnc(N)c12.

What is the InChIKey of JIEVTXSEMWXZBK-GAJHUEQPSA-N?

The InChIKey is JIEVTXSEMWXZBK-GAJHUEQPSA-N. The full InChI is InChI=1S/C31H32F3N7O5/c1-17-16-46-23(15-41(17)30(43)18-6-11-45-12-7-18)28-39-25(26-27(35)37-9-10-40(26)28)21-4-3-19(13-22(21)44-2)29(42)38-24-14-20(5-8-36-24)31(32,33)34/h3-5,8-10,13-14,17-18,23H,6-7,11-12,15-16H2,1-2H3,(H2,35,37)(H,36,38,42)/t17-,23+/m0/s1.

What are the key properties of JIEVTXSEMWXZBK-GAJHUEQPSA-N?

JIEVTXSEMWXZBK-GAJHUEQPSA-N has a molecular weight of 639.64 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for JIEVTXSEMWXZBK-GAJHUEQPSA-N is sourced from PubChem (CID 121455125), 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 121455125 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.