HTGPVKQOPXHLNE-LLMOBYOFSA-N

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

C₃₁H₃₃F₃N₄O₃ — CID 121461231

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

IUPAC(1R,2R,5R)-5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid

SMILESCC(C)[C@H]1CC[C@@H](c2nc(-c3ccc([C@@](C)(O)c4cccc(C(F)(F)F)c4)cc3)c3c(N)nccn23)C[C@H]1C(=O)O

InChIInChI=1S/C31H33F3N4O3/c1-17(2)23-12-9-19(15-24(23)29(39)40)28-37-25(26-27(35)36-13-14-38(26)28)18-7-10-20(11-8-18)30(3,41)21-5-4-6-22(16-21)31(32,33)34/h4-8,10-11,13-14,16-17,19,23-24,41H,9,12,15H2,1-3H3,(H2,35,36)(H,39,40)/t19-,23-,24-,30-/m1/s1

InChIKeyHTGPVKQOPXHLNE-LLMOBYOFSA-N

MW566.62 g/mol

LogP6.49

Rot. Bonds6

About HTGPVKQOPXHLNE-LLMOBYOFSA-N

HTGPVKQOPXHLNE-LLMOBYOFSA-N (PubChem CID 121461231) has the molecular formula C₃₁H₃₃F₃N₄O₃ and a molecular weight of 566.62 g/mol. Its IUPAC name is (1R,2R,5R)-5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name	HTGPVKQOPXHLNE-LLMOBYOFSA-N
PubChem CID	121461231
Molecular Formula	C₃₁H₃₃F₃N₄O₃
Molecular Weight	566.62 g/mol
Exact Mass	566.25
IUPAC Name	(1R,2R,5R)-5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid
SMILES	CC(C)[C@H]1CC[C@@H](c2nc(-c3ccc([C@@](C)(O)c4cccc(C(F)(F)F)c4)cc3)c3c(N)nccn23)C[C@H]1C(=O)O
InChI	InChI=1S/C31H33F3N4O3/c1-17(2)23-12-9-19(15-24(23)29(39)40)28-37-25(26-27(35)36-13-14-38(26)28)18-7-10-20(11-8-18)30(3,41)21-5-4-6-22(16-21)31(32,33)34/h4-8,10-11,13-14,16-17,19,23-24,41H,9,12,15H2,1-3H3,(H2,35,36)(H,39,40)/t19-,23-,24-,30-/m1/s1
InChIKey	HTGPVKQOPXHLNE-LLMOBYOFSA-N
XLogP	6.49
TPSA	113.74 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of HTGPVKQOPXHLNE-LLMOBYOFSA-N?

The IUPAC name of HTGPVKQOPXHLNE-LLMOBYOFSA-N (CID 121461231) is (1R,2R,5R)-5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid.

What is the SMILES notation for HTGPVKQOPXHLNE-LLMOBYOFSA-N?

The canonical SMILES for HTGPVKQOPXHLNE-LLMOBYOFSA-N is CC(C)[C@H]1CC[C@@H](c2nc(-c3ccc([C@@](C)(O)c4cccc(C(F)(F)F)c4)cc3)c3c(N)nccn23)C[C@H]1C(=O)O.

What is the InChIKey of HTGPVKQOPXHLNE-LLMOBYOFSA-N?

The InChIKey is HTGPVKQOPXHLNE-LLMOBYOFSA-N. The full InChI is InChI=1S/C31H33F3N4O3/c1-17(2)23-12-9-19(15-24(23)29(39)40)28-37-25(26-27(35)36-13-14-38(26)28)18-7-10-20(11-8-18)30(3,41)21-5-4-6-22(16-21)31(32,33)34/h4-8,10-11,13-14,16-17,19,23-24,41H,9,12,15H2,1-3H3,(H2,35,36)(H,39,40)/t19-,23-,24-,30-/m1/s1.

What are the key properties of HTGPVKQOPXHLNE-LLMOBYOFSA-N?

HTGPVKQOPXHLNE-LLMOBYOFSA-N has a molecular weight of 566.62 g/mol, XLogP of 6.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for HTGPVKQOPXHLNE-LLMOBYOFSA-N is sourced from PubChem (CID 121461231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 121461231 — identifiers, structure, computed properties (public domain)

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