AQGAWVKZGWFIRR-QNSVNVJESA-N

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

C₂₅H₃₁F₃N₈O₃ — CID 118883910

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

IUPAC1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol

SMILESCNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(N3CCn4c(nnc4C(F)(F)F)C3)n2)c1

InChIInChI=1S/C25H31F3N8O3/c1-15-21(30-17-6-9-38-13-17)31-22(16-4-3-5-19(10-16)39-14-18(37)11-29-2)32-23(15)35-7-8-36-20(12-35)33-34-24(36)25(26,27)28/h3-5,10,17-18,29,37H,6-9,11-14H2,1-2H3,(H,30,31,32)/t17-,18?/m1/s1

InChIKeyAQGAWVKZGWFIRR-QNSVNVJESA-N

MW548.57 g/mol

LogP2.24

Rot. Bonds9

About AQGAWVKZGWFIRR-QNSVNVJESA-N

AQGAWVKZGWFIRR-QNSVNVJESA-N (PubChem CID 118883910) has the molecular formula C₂₅H₃₁F₃N₈O₃ and a molecular weight of 548.57 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name	AQGAWVKZGWFIRR-QNSVNVJESA-N
PubChem CID	118883910
Molecular Formula	C₂₅H₃₁F₃N₈O₃
Molecular Weight	548.57 g/mol
Exact Mass	548.25
IUPAC Name	1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILES	CNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(N3CCn4c(nnc4C(F)(F)F)C3)n2)c1
InChI	InChI=1S/C25H31F3N8O3/c1-15-21(30-17-6-9-38-13-17)31-22(16-4-3-5-19(10-16)39-14-18(37)11-29-2)32-23(15)35-7-8-36-20(12-35)33-34-24(36)25(26,27)28/h3-5,10,17-18,29,37H,6-9,11-14H2,1-2H3,(H,30,31,32)/t17-,18?/m1/s1
InChIKey	AQGAWVKZGWFIRR-QNSVNVJESA-N
XLogP	2.24
TPSA	122.48 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of AQGAWVKZGWFIRR-QNSVNVJESA-N?

The IUPAC name of AQGAWVKZGWFIRR-QNSVNVJESA-N (CID 118883910) is 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol.

What is the SMILES notation for AQGAWVKZGWFIRR-QNSVNVJESA-N?

The canonical SMILES for AQGAWVKZGWFIRR-QNSVNVJESA-N is CNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(N3CCn4c(nnc4C(F)(F)F)C3)n2)c1.

What is the InChIKey of AQGAWVKZGWFIRR-QNSVNVJESA-N?

The InChIKey is AQGAWVKZGWFIRR-QNSVNVJESA-N. The full InChI is InChI=1S/C25H31F3N8O3/c1-15-21(30-17-6-9-38-13-17)31-22(16-4-3-5-19(10-16)39-14-18(37)11-29-2)32-23(15)35-7-8-36-20(12-35)33-34-24(36)25(26,27)28/h3-5,10,17-18,29,37H,6-9,11-14H2,1-2H3,(H,30,31,32)/t17-,18?/m1/s1.

What are the key properties of AQGAWVKZGWFIRR-QNSVNVJESA-N?

AQGAWVKZGWFIRR-QNSVNVJESA-N has a molecular weight of 548.57 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for AQGAWVKZGWFIRR-QNSVNVJESA-N is sourced from PubChem (CID 118883910), 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 118883910 — identifiers, structure, computed properties (public domain)

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