GDXGAHYCCRLYQK-ANYOKISRSA-N

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

C₃₂H₃₈ClF₃N₈O₃ — CID 146625059

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

IUPACtert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

SMILESCc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)C(CC#N)C4)c3cc2Cl)c1C(F)(F)F

InChIInChI=1S/C32H38ClF3N8O3/c1-18-13-25(38)40-27(26(18)32(34,35)36)21-15-24-22(14-23(21)33)28(41-29(39-24)46-17-20-7-6-10-42(20)5)43-11-12-44(19(16-43)8-9-37)30(45)47-31(2,3)4/h13-15,19-20H,6-8,10-12,16-17H2,1-5H3,(H2,38,40)/t19?,20-/m0/s1

InChIKeyGDXGAHYCCRLYQK-ANYOKISRSA-N

MW675.16 g/mol

LogP6.07

Rot. Bonds6

About GDXGAHYCCRLYQK-ANYOKISRSA-N

GDXGAHYCCRLYQK-ANYOKISRSA-N (PubChem CID 146625059) has the molecular formula C₃₂H₃₈ClF₃N₈O₃ and a molecular weight of 675.16 g/mol. Its IUPAC name is tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name	GDXGAHYCCRLYQK-ANYOKISRSA-N
PubChem CID	146625059
Molecular Formula	C₃₂H₃₈ClF₃N₈O₃
Molecular Weight	675.16 g/mol
Exact Mass	674.27
IUPAC Name	tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILES	Cc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)C(CC#N)C4)c3cc2Cl)c1C(F)(F)F
InChI	InChI=1S/C32H38ClF3N8O3/c1-18-13-25(38)40-27(26(18)32(34,35)36)21-15-24-22(14-23(21)33)28(41-29(39-24)46-17-20-7-6-10-42(20)5)43-11-12-44(19(16-43)8-9-37)30(45)47-31(2,3)4/h13-15,19-20H,6-8,10-12,16-17H2,1-5H3,(H2,38,40)/t19?,20-/m0/s1
InChIKey	GDXGAHYCCRLYQK-ANYOKISRSA-N
XLogP	6.07
TPSA	133.73 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.16
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of GDXGAHYCCRLYQK-ANYOKISRSA-N?

The IUPAC name of GDXGAHYCCRLYQK-ANYOKISRSA-N (CID 146625059) is tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for GDXGAHYCCRLYQK-ANYOKISRSA-N?

The canonical SMILES for GDXGAHYCCRLYQK-ANYOKISRSA-N is Cc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)C(CC#N)C4)c3cc2Cl)c1C(F)(F)F.

What is the InChIKey of GDXGAHYCCRLYQK-ANYOKISRSA-N?

The InChIKey is GDXGAHYCCRLYQK-ANYOKISRSA-N. The full InChI is InChI=1S/C32H38ClF3N8O3/c1-18-13-25(38)40-27(26(18)32(34,35)36)21-15-24-22(14-23(21)33)28(41-29(39-24)46-17-20-7-6-10-42(20)5)43-11-12-44(19(16-43)8-9-37)30(45)47-31(2,3)4/h13-15,19-20H,6-8,10-12,16-17H2,1-5H3,(H2,38,40)/t19?,20-/m0/s1.

What are the key properties of GDXGAHYCCRLYQK-ANYOKISRSA-N?

GDXGAHYCCRLYQK-ANYOKISRSA-N has a molecular weight of 675.16 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for GDXGAHYCCRLYQK-ANYOKISRSA-N is sourced from PubChem (CID 146625059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 146625059 — identifiers, structure, computed properties (public domain)

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